logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04972553

 MMsINC code: MMs02421291
Type: Ionized
Formula: C25H28NO5S+
SMILES:   S(OC=1C=CC2C3(C=1)c1c(CC2[NH+](CC3)C)ccc(OC)c1O)(=O)(=O)c1cc
c(cc1)C
InChI:   InChI=1/C25H27NO5S/c1-16-4-8-19(9-5-16)32(28,29)31-18-7-10-20-21-14-17-6-11-22(30-3)24(27)23(17)25(20,15-18)12-13-26(21)2/h4-11,15,20-21,27H,12-14H2,1-3H3/p+1/t20-,21+,25-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=103.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.567 g/mol  logS: -4.78968  SlogP: 2.26549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168384  Sterimol/B1: 4.04916  Sterimol/B2: 4.79531  Sterimol/B3: 4.96465
  Sterimol/B4: 7.81166  Sterimol/L: 15.7318 
 
 Surface and Volume Properties
  Accessible surface: 625.261  Positive charged surface: 433.557  Negative charged surface: 191.704  Volume: 425.25
  Hydrophobic surface: 492.488  Hydrophilic surface: 132.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02421290
NCID-ZINC04972553