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NCID-ZINC05542433

 MMsINC code: MMs02472636
Type: Neutral
Formula: C15H10N2O2S
SMILES:   s1c2c(nc1\C=C/c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C15H10N2O2S/c18-17(19)12-8-5-11(6-9-12)7-10-15-16-13-3-1-2-4-14(13)20-15/h1-10H/b10-7-

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Potential Energy
Epot(MMFF94)=114.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.323 g/mol  logS: -4.93932  SlogP: 4.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741172  Sterimol/B1: 3.1514  Sterimol/B2: 3.43008  Sterimol/B3: 4.36645
  Sterimol/B4: 6.10046  Sterimol/L: 13.5808 
 
 Surface and Volume Properties
  Accessible surface: 476.986  Positive charged surface: 224.013  Negative charged surface: 252.973  Volume: 247.75
  Hydrophobic surface: 370.45  Hydrophilic surface: 106.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.