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CHEMBRIDGE-ZINC00456100

 MMsINC code: MMs00620886
Type: Neutral
Formula: C15H13ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)\C=C\c2occc2)ccc1OC
InChI:   InChI=1/C15H13ClN2O3S/c1-20-13-6-4-10(9-12(13)16)17-15(22)18-14(19)7-5-11-3-2-8-21-11/h2-9H,1H3,(H2,17,18,19,22)/b7-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.799 g/mol  logS: -5.86042  SlogP: 3.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118158  Sterimol/B1: 2.21948  Sterimol/B2: 2.54057  Sterimol/B3: 3.413
  Sterimol/B4: 6.10138  Sterimol/L: 19.8834 
 
 Surface and Volume Properties
  Accessible surface: 576.528  Positive charged surface: 296.79  Negative charged surface: 279.738  Volume: 292.625
  Hydrophobic surface: 447.176  Hydrophilic surface: 129.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.