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IBS-ZINC06764270

 MMsINC code: MMs01971605
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccc(cc1)CC(=O)NCC(=O)N1CCc2nc(sc2C1)C
InChI:   InChI=1/C17H18ClN3O2S/c1-11-20-14-6-7-21(10-15(14)24-11)17(23)9-19-16(22)8-12-2-4-13(18)5-3-12/h2-5H,6-10H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=65.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -3.51288  SlogP: 2.61486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450222  Sterimol/B1: 2.12226  Sterimol/B2: 3.38827  Sterimol/B3: 3.98392
  Sterimol/B4: 7.36165  Sterimol/L: 19.6846 
 
 Surface and Volume Properties
  Accessible surface: 625.4  Positive charged surface: 365.786  Negative charged surface: 259.613  Volume: 326.375
  Hydrophobic surface: 530.333  Hydrophilic surface: 95.067
 
 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.