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PUBCHEM-ZINC00341496

 MMsINC code: MMs02659351
Type: Neutral
Formula: C16H13ClN2S
SMILES:   Clc1ccc(cc1)-c1sc(nn1)-c1ccc(cc1)CC
InChI:   InChI=1/C16H13ClN2S/c1-2-11-3-5-12(6-4-11)15-18-19-16(20-15)13-7-9-14(17)10-8-13/h3-10H,2H2,1H3

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Potential Energy
Epot(MMFF94)=62.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -7.8161  SlogP: 5.08787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129779  Sterimol/B1: 2.04143  Sterimol/B2: 3.45481  Sterimol/B3: 3.63156
  Sterimol/B4: 4.19128  Sterimol/L: 19.2472 
 
 Surface and Volume Properties
  Accessible surface: 535.658  Positive charged surface: 245.565  Negative charged surface: 290.093  Volume: 278.75
  Hydrophobic surface: 461.23  Hydrophilic surface: 74.428
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.