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PUBCHEM-ZINC00264349

 MMsINC code: MMs02647877
Type: Neutral
Formula: C14H16N2O2S3
SMILES:   s1ccc(\C=N\N(S(=O)(=O)c2ccc(cc2)C)C)c1SC
InChI:   InChI=1/C14H16N2O2S3/c1-11-4-6-13(7-5-11)21(17,18)16(2)15-10-12-8-9-20-14(12)19-3/h4-10H,1-3H3/b15-10+

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Potential Energy
Epot(MMFF94)=103.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -4.58434  SlogP: 3.43302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138131  Sterimol/B1: 2.3568  Sterimol/B2: 3.59481  Sterimol/B3: 5.98692
  Sterimol/B4: 7.0282  Sterimol/L: 14.9941 
 
 Surface and Volume Properties
  Accessible surface: 557.933  Positive charged surface: 296.827  Negative charged surface: 261.106  Volume: 300.5
  Hydrophobic surface: 471.975  Hydrophilic surface: 85.958
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.