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KEYORGANICS-ZINC01397971

 MMsINC code: MMs02104524
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1cc(ccc1)-c1nc(on1)-c1ccccc1SC
InChI:   InChI=1/C15H11ClN2OS/c1-20-13-8-3-2-7-12(13)15-17-14(18-19-15)10-5-4-6-11(16)9-10/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=79.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -7.79326  SlogP: 4.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00319087  Sterimol/B1: 2.37306  Sterimol/B2: 2.37691  Sterimol/B3: 2.57336
  Sterimol/B4: 7.59514  Sterimol/L: 15.1219 
 
 Surface and Volume Properties
  Accessible surface: 520.725  Positive charged surface: 235.819  Negative charged surface: 284.906  Volume: 270.625
  Hydrophobic surface: 440.906  Hydrophilic surface: 79.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.