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PUBCHEM-ZINC04457338

 MMsINC code: MMs03121961
Type: Neutral
Formula: C12H13N3O2S3
SMILES:   s1cccc1CNC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C12H13N3O2S3/c13-20(16,17)11-5-3-9(4-6-11)15-12(18)14-8-10-2-1-7-19-10/h1-7H,8H2,(H2,13,16,17)(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=47.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.453 g/mol  logS: -4.44601  SlogP: 2.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032887  Sterimol/B1: 2.3049  Sterimol/B2: 3.64042  Sterimol/B3: 4.09324
  Sterimol/B4: 4.29663  Sterimol/L: 18.0291 
 
 Surface and Volume Properties
  Accessible surface: 538.036  Positive charged surface: 255.594  Negative charged surface: 282.442  Volume: 270.25
  Hydrophobic surface: 315.358  Hydrophilic surface: 222.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03121962
PUBCHEM-ZINC04457338