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


NCID-ZINC05835439

 MMsINC code: MMs02504529
Type: Ionized
Formula: C29H34NO6S+
SMILES:   S(C)C1=CC=C2C(=CC1=O)C([NH2+]Cc1cc(OC)cc(OC)c1)CCc1c2c(OC)c(
OC)c(OC)c1
InChI:   InChI=1/C29H33NO6S/c1-32-19-11-17(12-20(14-19)33-2)16-30-23-9-7-18-13-25(34-3)28(35-4)29(36-5)27(18)21-8-10-26(37-6)24(31)15-22(21)23/h8,10-15,23,30H,7,9,16H2,1-6H3/p+1/t23-/m1/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)=159.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.658 g/mol  logS: -6.58069  SlogP: 4.21377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182383  Sterimol/B1: 2.57449  Sterimol/B2: 4.77379  Sterimol/B3: 7.851
  Sterimol/B4: 10.4115  Sterimol/L: 18.2338 
 
 Surface and Volume Properties
  Accessible surface: 853.428  Positive charged surface: 651.319  Negative charged surface: 202.109  Volume: 510.25
  Hydrophobic surface: 730.658  Hydrophilic surface: 122.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02504528
NCID-ZINC05835439