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PUBCHEM-ZINC06815700

 MMsINC code: MMs03866245
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(=O)(=O)(N=C(N)N)c1ccc(\N=C\c2cc(ccc2)C)cc1
InChI:   InChI=1/C15H16N4O2S/c1-11-3-2-4-12(9-11)10-18-13-5-7-14(8-6-13)22(20,21)19-15(16)17/h2-10H,1H3,(H4,16,17,19)/b18-10+

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Potential Energy
Epot(MMFF94)=24.0482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -4.35669  SlogP: 1.70772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298146  Sterimol/B1: 2.41878  Sterimol/B2: 3.39983  Sterimol/B3: 3.82377
  Sterimol/B4: 5.90412  Sterimol/L: 18.82 
 
 Surface and Volume Properties
  Accessible surface: 570.477  Positive charged surface: 329.074  Negative charged surface: 241.403  Volume: 288.25
  Hydrophobic surface: 365.887  Hydrophilic surface: 204.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.