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CHEMBRIDGE-ZINC04498261

 MMsINC code: MMs00770361
Type: Neutral
Formula: C14H9ClN2O2S
SMILES:   Clc1cc(N2C(=O)/C(/NC2=O)=C/c2ccsc2)ccc1
InChI:   InChI=1/C14H9ClN2O2S/c15-10-2-1-3-11(7-10)17-13(18)12(16-14(17)19)6-9-4-5-20-8-9/h1-8H,(H,16,19)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.757 g/mol  logS: -4.58566  SlogP: 3.4988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191106  Sterimol/B1: 2.56225  Sterimol/B2: 3.09577  Sterimol/B3: 4.63655
  Sterimol/B4: 5.84828  Sterimol/L: 14.2491 
 
 Surface and Volume Properties
  Accessible surface: 492.075  Positive charged surface: 198.327  Negative charged surface: 293.749  Volume: 253.875
  Hydrophobic surface: 406.814  Hydrophilic surface: 85.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.