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


CHEMDIV-ZINC06875290

 MMsINC code: MMs01050708
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCCN1CCCC1)C
InChI:   InChI=1/C20H29N3O4S/c1-28(26,27)14-9-18(19(24)21-10-6-13-22-11-4-5-12-22)23-15-16-7-2-3-8-17(16)20(23)25/h2-3,7-8,18H,4-6,9-15H2,1H3,(H,21,24)/t18-/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)=69.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -2.68497  SlogP: 1.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540603  Sterimol/B1: 2.41954  Sterimol/B2: 3.89845  Sterimol/B3: 3.92058
  Sterimol/B4: 9.97534  Sterimol/L: 19.5488 
 
 Surface and Volume Properties
  Accessible surface: 712.196  Positive charged surface: 478.186  Negative charged surface: 234.009  Volume: 384.25
  Hydrophobic surface: 581.683  Hydrophilic surface: 130.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01050709
CHEMDIV-ZINC06875290