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PUBCHEM-ZINC00398958

 MMsINC code: MMs02674957
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1ccc(cc1)C1(O)n2c3c(nc2SC1)cccc3
InChI:   InChI=1/C15H11ClN2OS/c16-11-7-5-10(6-8-11)15(19)9-20-14-17-12-3-1-2-4-13(12)18(14)15/h1-8,19H,9H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=74.5673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -5.82618  SlogP: 3.8003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190894  Sterimol/B1: 3.30516  Sterimol/B2: 4.09239  Sterimol/B3: 4.23556
  Sterimol/B4: 6.73804  Sterimol/L: 12.4251 
 
 Surface and Volume Properties
  Accessible surface: 480.845  Positive charged surface: 210.456  Negative charged surface: 270.389  Volume: 263
  Hydrophobic surface: 363.901  Hydrophilic surface: 116.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.