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PUBCHEM-ZINC05924049

 MMsINC code: MMs03445425
Type: Neutral
Formula: C10H10ClN3O2S3
SMILES:   Clc1ccc(S(=O)(=O)Nc2sc(SCC)nn2)cc1
InChI:   InChI=1/C10H10ClN3O2S3/c1-2-17-10-13-12-9(18-10)14-19(15,16)8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,14)

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Potential Energy
Epot(MMFF94)=1.03462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.86 g/mol  logS: -5.66957  SlogP: 3.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604475  Sterimol/B1: 3.35607  Sterimol/B2: 4.05768  Sterimol/B3: 5.25584
  Sterimol/B4: 5.39349  Sterimol/L: 14.4211 
 
 Surface and Volume Properties
  Accessible surface: 522.045  Positive charged surface: 213.027  Negative charged surface: 309.019  Volume: 261.25
  Hydrophobic surface: 342.782  Hydrophilic surface: 179.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.