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COMGENEX-ZINC04378806

 MMsINC code: MMs01134597
Type: Neutral
Formula: C14H12Cl2N2O2S
SMILES:   Clc1c(NC(=O)N2CCSC2c2occc2)cccc1Cl
InChI:   InChI=1/C14H12Cl2N2O2S/c15-9-3-1-4-10(12(9)16)17-14(19)18-6-8-21-13(18)11-5-2-7-20-11/h1-5,7,13H,6,8H2,(H,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.234 g/mol  logS: -5.3317  SlogP: 4.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145949  Sterimol/B1: 2.32383  Sterimol/B2: 4.29362  Sterimol/B3: 5.53729
  Sterimol/B4: 6.37362  Sterimol/L: 13.6894 
 
 Surface and Volume Properties
  Accessible surface: 537.804  Positive charged surface: 245.249  Negative charged surface: 292.555  Volume: 283.875
  Hydrophobic surface: 469.677  Hydrophilic surface: 68.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.