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CHEMBRIDGE-ZINC00311504

 MMsINC code: MMs00606509
Type: Neutral
Formula: C16H13ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)Cc2ccccc2)ccc1C(O)=O
InChI:   InChI=1/C16H13ClN2O3S/c17-13-9-11(6-7-12(13)15(21)22)18-16(23)19-14(20)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,21,22)(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.81 g/mol  logS: -5.58352  SlogP: 3.09387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424975  Sterimol/B1: 3.33433  Sterimol/B2: 3.6621  Sterimol/B3: 4.15136
  Sterimol/B4: 5.27816  Sterimol/L: 18.3828 
 
 Surface and Volume Properties
  Accessible surface: 576.463  Positive charged surface: 302.306  Negative charged surface: 274.158  Volume: 296.75
  Hydrophobic surface: 379.576  Hydrophilic surface: 196.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00606510
CHEMBRIDGE-ZINC00311504