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COMGENEX-ZINC04457010

 MMsINC code: MMs01140007
Type: Neutral
Formula: C14H12ClFN2O2S
SMILES:   Clc1cc(NC(=O)N2CCSC2c2occc2)ccc1F
InChI:   InChI=1/C14H12ClFN2O2S/c15-10-8-9(3-4-11(10)16)17-14(19)18-5-7-21-13(18)12-2-1-6-20-12/h1-4,6,8,13H,5,7H2,(H,17,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=34.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.779 g/mol  logS: -4.89239  SlogP: 4.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144022  Sterimol/B1: 2.45135  Sterimol/B2: 3.54645  Sterimol/B3: 5.08763
  Sterimol/B4: 8.17748  Sterimol/L: 13.4526 
 
 Surface and Volume Properties
  Accessible surface: 530.353  Positive charged surface: 255.462  Negative charged surface: 274.89  Volume: 272.75
  Hydrophobic surface: 456.067  Hydrophilic surface: 74.286
 
 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.