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NCID-ZINC04972938

 MMsINC code: MMs02421711
Type: Neutral
Formula: C15H14N2O2S
SMILES:   S(Cc1ccccc1)C(=N)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H14N2O2S/c16-15(20-11-13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)17(18)19/h1-9,16H,10-11H2/b16-15+

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Potential Energy
Epot(MMFF94)=73.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.355 g/mol  logS: -5.55799  SlogP: 4.31434  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401928  Sterimol/B1: 2.1327  Sterimol/B2: 3.61791  Sterimol/B3: 3.61804
  Sterimol/B4: 4.67996  Sterimol/L: 17.8619 
 
 Surface and Volume Properties
  Accessible surface: 521.888  Positive charged surface: 255.979  Negative charged surface: 265.909  Volume: 267
  Hydrophobic surface: 377.353  Hydrophilic surface: 144.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.