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PUBCHEM-ZINC00363782

 MMsINC code: MMs02663279
Type: Neutral
Formula: C16H13ClN2O2S
SMILES:   Clc1c2nc(sc2ccc1)NC(=O)c1ccccc1OCC
InChI:   InChI=1/C16H13ClN2O2S/c1-2-21-12-8-4-3-6-10(12)15(20)19-16-18-14-11(17)7-5-9-13(14)22-16/h3-9H,2H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=78.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.811 g/mol  logS: -5.7536  SlogP: 4.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00524102  Sterimol/B1: 2.05042  Sterimol/B2: 2.37833  Sterimol/B3: 2.3788
  Sterimol/B4: 8.92313  Sterimol/L: 15.7934 
 
 Surface and Volume Properties
  Accessible surface: 558.791  Positive charged surface: 294.411  Negative charged surface: 264.38  Volume: 292.125
  Hydrophobic surface: 470.789  Hydrophilic surface: 88.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.