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ENAMINE-ZINC05445426

 MMsINC code: MMs01614052
Type: Neutral
Formula: C22H13ClN2S2
SMILES:   Clc1ccccc1C=C(c1sc2c(n1)cccc2)c1sc2c(n1)cccc2
InChI:   InChI=1/C22H13ClN2S2/c23-16-8-2-1-7-14(16)13-15(21-24-17-9-3-5-11-19(17)26-21)22-25-18-10-4-6-12-20(18)27-22/h1-13H

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Potential Energy
Epot(MMFF94)=129.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.945 g/mol  logS: -7.1778  SlogP: 6.96559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275314  Sterimol/B1: 2.24294  Sterimol/B2: 4.03669  Sterimol/B3: 5.21588
  Sterimol/B4: 8.1694  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 604.787  Positive charged surface: 290.358  Negative charged surface: 314.429  Volume: 358.375
  Hydrophobic surface: 569.372  Hydrophilic surface: 35.415
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.