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IFLAB-ZINC04249139

 MMsINC code: MMs02029771
Type: Neutral
Formula: C15H12ClN3O2S3
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)-c2nc3SCCn3c2)cc1
InChI:   InChI=1/C15H12ClN3O2S3/c16-13-5-6-14(23-13)24(20,21)18-11-3-1-10(2-4-11)12-9-19-7-8-22-15(19)17-12/h1-6,9,18H,7-8H2

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Potential Energy
Epot(MMFF94)=59.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.931 g/mol  logS: -6.72267  SlogP: 4.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092929  Sterimol/B1: 2.45065  Sterimol/B2: 2.98794  Sterimol/B3: 5.39574
  Sterimol/B4: 7.274  Sterimol/L: 16.4535 
 
 Surface and Volume Properties
  Accessible surface: 588.144  Positive charged surface: 260.368  Negative charged surface: 327.775  Volume: 317.5
  Hydrophobic surface: 412.466  Hydrophilic surface: 175.678
 
 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.