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ENAMINE-ZINC03352875

 MMsINC code: MMs01390711
Type: Neutral
Formula: C18H16ClN3O2S2
SMILES:   Clc1ccccc1NC(=O)CN(C(=O)CSc1sc2c(n1)cccc2)C
InChI:   InChI=1/C18H16ClN3O2S2/c1-22(10-16(23)20-13-7-3-2-6-12(13)19)17(24)11-25-18-21-14-8-4-5-9-15(14)26-18/h2-9H,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=94.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.93 g/mol  logS: -6.49043  SlogP: 4.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040083  Sterimol/B1: 2.50286  Sterimol/B2: 2.74313  Sterimol/B3: 5.12143
  Sterimol/B4: 7.24864  Sterimol/L: 20.7419 
 
 Surface and Volume Properties
  Accessible surface: 655.508  Positive charged surface: 337.13  Negative charged surface: 318.378  Volume: 350.625
  Hydrophobic surface: 521.222  Hydrophilic surface: 134.286
 
 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.