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IBS-ZINC02684828

 MMsINC code: MMs01869841
Type: Neutral
Formula: C17H14ClN3OS2
SMILES:   Clc1ccc(cc1)C(=O)CSc1nnc(n1CC=C)-c1sccc1
InChI:   InChI=1/C17H14ClN3OS2/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2

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Potential Energy
Epot(MMFF94)=66.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.904 g/mol  logS: -7.13851  SlogP: 5.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160632  Sterimol/B1: 2.097  Sterimol/B2: 2.39054  Sterimol/B3: 3.52542
  Sterimol/B4: 8.3101  Sterimol/L: 19.8136 
 
 Surface and Volume Properties
  Accessible surface: 610.77  Positive charged surface: 269.477  Negative charged surface: 341.294  Volume: 329.875
  Hydrophobic surface: 463.72  Hydrophilic surface: 147.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.