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PUBCHEM-ZINC00116616

 MMsINC code: MMs02633656
Type: Neutral
Formula: C14H11N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(\N=C\c2ccc(cc2)C#N)cc1
InChI:   InChI=1/C14H11N3O2S/c15-9-11-1-3-12(4-2-11)10-17-13-5-7-14(8-6-13)20(16,18)19/h1-8,10H,(H2,16,18,19)/b17-10+

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Potential Energy
Epot(MMFF94)=32.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.327 g/mol  logS: -3.88716  SlogP: 1.95628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272512  Sterimol/B1: 2.44476  Sterimol/B2: 2.9059  Sterimol/B3: 3.34153
  Sterimol/B4: 4.94752  Sterimol/L: 18.2751 
 
 Surface and Volume Properties
  Accessible surface: 518.129  Positive charged surface: 259.738  Negative charged surface: 258.391  Volume: 254.875
  Hydrophobic surface: 293.004  Hydrophilic surface: 225.125
 
 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


MMs02633657
PUBCHEM-ZINC00116616