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KEYORGANICS-ZINC01386874

 MMsINC code: MMs02096819
Type: Neutral
Formula: C16H15ClN2O2S
SMILES:   Clc1cc(ccc1)C(Oc1nc(SC)nc2c1CCCC2)=O
InChI:   InChI=1/C16H15ClN2O2S/c1-22-16-18-13-8-3-2-7-12(13)14(19-16)21-15(20)10-5-4-6-11(17)9-10/h4-6,9H,2-3,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=49.8325 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: 0.021464  Sterimol/B1: 2.5539  Sterimol/B2: 2.94137  Sterimol/B3: 2.97109
  Sterimol/B4: 10.5055  Sterimol/L: 14.6148 
 
 Surface and Volume Properties
  Accessible surface: 552.652  Positive charged surface: 300.994  Negative charged surface: 251.658  Volume: 296.25
  Hydrophobic surface: 456.656  Hydrophilic surface: 95.996
 
 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.