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PUBCHEM-ZINC05502938

 MMsINC code: MMs03289870
Type: Neutral
Formula: C15H15N3O2S
SMILES:   S(=O)(=O)(\N=C\N\N=C(/C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H15N3O2S/c1-13(14-8-4-2-5-9-14)18-16-12-17-21(19,20)15-10-6-3-7-11-15/h2-12H,1H3,(H,16,17)/b18-13-

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Potential Energy
Epot(MMFF94)=73.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -4.11441  SlogP: 2.4174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664479  Sterimol/B1: 2.44286  Sterimol/B2: 3.54113  Sterimol/B3: 3.90741
  Sterimol/B4: 7.61125  Sterimol/L: 15.1019 
 
 Surface and Volume Properties
  Accessible surface: 555.614  Positive charged surface: 289.567  Negative charged surface: 266.046  Volume: 278.625
  Hydrophobic surface: 446.232  Hydrophilic surface: 109.382
 
 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.