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COMGENEX-ZINC04925901

 MMsINC code: MMs01169938
Type: Neutral
Formula: C14H13ClN2O2S
SMILES:   Clc1ccc(NC(=O)N2CCSC2c2occc2)cc1
InChI:   InChI=1/C14H13ClN2O2S/c15-10-3-5-11(6-4-10)16-14(18)17-7-9-20-13(17)12-2-1-8-19-12/h1-6,8,13H,7,9H2,(H,16,18)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.789 g/mol  logS: -4.59741  SlogP: 4.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134678  Sterimol/B1: 2.44816  Sterimol/B2: 3.54199  Sterimol/B3: 4.01835
  Sterimol/B4: 8.18021  Sterimol/L: 14.3452 
 
 Surface and Volume Properties
  Accessible surface: 528.71  Positive charged surface: 263.603  Negative charged surface: 265.107  Volume: 270.5
  Hydrophobic surface: 454.424  Hydrophilic surface: 74.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.