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COMGENEX-ZINC05095670

 MMsINC code: MMs01173896
Type: Neutral
Formula: C18H22ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N(CCCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C18H22ClN3O2S/c1-2-3-4-5-10-22(13-16(23)21-18-20-9-11-25-18)17(24)14-7-6-8-15(19)12-14/h6-9,11-12H,2-5,10,13H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=74.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.912 g/mol  logS: -5.70175  SlogP: 4.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522864  Sterimol/B1: 2.5783  Sterimol/B2: 4.18432  Sterimol/B3: 5.73683
  Sterimol/B4: 8.69256  Sterimol/L: 16.9523 
 
 Surface and Volume Properties
  Accessible surface: 654.202  Positive charged surface: 380.771  Negative charged surface: 273.43  Volume: 354.375
  Hydrophobic surface: 541.012  Hydrophilic surface: 113.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.