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CHEMBRIDGE-ZINC03003351

 MMsINC code: MMs00751263
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1ccc(NC(=S)NC(=O)\C=C\c2ccccc2)cc1C(O)=O
InChI:   InChI=1/C17H13ClN2O3S/c18-14-8-7-12(10-13(14)16(22)23)19-17(24)20-15(21)9-6-11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,19,20,21,24)/b9-6+

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Potential Energy
Epot(MMFF94)=124.046 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: 0.0157353  Sterimol/B1: 2.49193  Sterimol/B2: 3.62822  Sterimol/B3: 4.27293
  Sterimol/B4: 5.23397  Sterimol/L: 19.9376 
 
 Surface and Volume Properties
  Accessible surface: 591.092  Positive charged surface: 278.903  Negative charged surface: 312.189  Volume: 312.875
  Hydrophobic surface: 390.726  Hydrophilic surface: 200.366
 
 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


MMs00751264
CHEMBRIDGE-ZINC03003351