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ENAMINE-ZINC05391883

 MMsINC code: MMs01609374
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1cc(ccc1)-c1oc(SC(C(=O)NCc2ccccc2)C)nn1
InChI:   InChI=1/C18H16ClN3O2S/c1-12(16(23)20-11-13-6-3-2-4-7-13)25-18-22-21-17(24-18)14-8-5-9-15(19)10-14/h2-10,12H,11H2,1H3,(H,20,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=59.6818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -7.97702  SlogP: 4.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385975  Sterimol/B1: 2.14957  Sterimol/B2: 4.13491  Sterimol/B3: 4.31174
  Sterimol/B4: 5.85793  Sterimol/L: 20.6244 
 
 Surface and Volume Properties
  Accessible surface: 643.956  Positive charged surface: 308.736  Negative charged surface: 335.22  Volume: 335.75
  Hydrophobic surface: 483.92  Hydrophilic surface: 160.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.