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CHEMBRIDGE-ZINC01160404

 MMsINC code: MMs00675889
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1ccc(cc1)\C=C\C(=O)NC(=S)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H13ClN2O3S/c18-13-6-1-11(2-7-13)3-10-15(21)20-17(24)19-14-8-4-12(5-9-14)16(22)23/h1-10H,(H,22,23)(H2,19,20,21,24)/b10-3+

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Potential Energy
Epot(MMFF94)=119.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.821 g/mol  logS: -6.02787  SlogP: 3.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00962388  Sterimol/B1: 2.48728  Sterimol/B2: 2.56913  Sterimol/B3: 3.12976
  Sterimol/B4: 5.36035  Sterimol/L: 21.4215 
 
 Surface and Volume Properties
  Accessible surface: 604.468  Positive charged surface: 274.065  Negative charged surface: 330.403  Volume: 311.375
  Hydrophobic surface: 390.475  Hydrophilic surface: 213.993
 
 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


MMs00675890
CHEMBRIDGE-ZINC01160404