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KEYORGANICS-ZINC01386872

 MMsINC code: MMs02096817
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1ccccc1C(Oc1nc(SC)nc2c1CCCC2)=O
InChI:   InChI=1/C16H15ClN2O2S/c1-22-16-18-13-9-5-3-7-11(13)14(19-16)21-15(20)10-6-2-4-8-12(10)17/h2,4,6,8H,3,5,7,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.827 g/mol  logS: -6.1593  SlogP: 3.94984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214888  Sterimol/B1: 2.54989  Sterimol/B2: 2.93968  Sterimol/B3: 2.97317
  Sterimol/B4: 9.38554  Sterimol/L: 14.6103 
 
 Surface and Volume Properties
  Accessible surface: 546.186  Positive charged surface: 311.734  Negative charged surface: 234.453  Volume: 297.125
  Hydrophobic surface: 450.566  Hydrophilic surface: 95.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.