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COMGENEX-ZINC04239743

 MMsINC code: MMs01130940
Type: Neutral
Formula: C20H22ClN3O3S
SMILES:   Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)CC(C)C)cc1
InChI:   InChI=1/C20H22ClN3O3S/c1-14(2)10-22(20(27)17-4-3-9-28-17)11-18(25)23-12-19(26)24(13-23)16-7-5-15(21)6-8-16/h3-9,14H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -4.50809  SlogP: 3.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764452  Sterimol/B1: 3.83915  Sterimol/B2: 4.57014  Sterimol/B3: 4.57804
  Sterimol/B4: 7.80469  Sterimol/L: 18.7963 
 
 Surface and Volume Properties
  Accessible surface: 657.781  Positive charged surface: 355.111  Negative charged surface: 302.67  Volume: 378
  Hydrophobic surface: 528.072  Hydrophilic surface: 129.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.