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IFLAB-ZINC05299502

 MMsINC code: MMs02089870
Type: Neutral
Formula: C14H10ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)CC(=O)Nc2ncnc3sccc23)cc1
InChI:   InChI=1/C14H10ClN3O3S2/c15-9-1-3-10(4-2-9)23(20,21)7-12(19)18-13-11-5-6-22-14(11)17-8-16-13/h1-6,8H,7H2,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=47.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.837 g/mol  logS: -5.73534  SlogP: 2.7571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491848  Sterimol/B1: 2.4208  Sterimol/B2: 4.68049  Sterimol/B3: 4.8168
  Sterimol/B4: 4.99625  Sterimol/L: 18.3676 
 
 Surface and Volume Properties
  Accessible surface: 564.485  Positive charged surface: 242.789  Negative charged surface: 315.884  Volume: 293.25
  Hydrophobic surface: 393.028  Hydrophilic surface: 171.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.