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NCID-ZINC05011218

 MMsINC code: MMs02427673
Type: Neutral
Formula: C14H12N2O3S
SMILES:   S=C(Oc1ccc([N+](=O)[O-])cc1)N(C)c1ccccc1
InChI:   InChI=1/C14H12N2O3S/c1-15(11-5-3-2-4-6-11)14(20)19-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3

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Potential Energy
Epot(MMFF94)=117.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.327 g/mol  logS: -5.55226  SlogP: 3.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852936  Sterimol/B1: 2.14561  Sterimol/B2: 2.35048  Sterimol/B3: 4.77068
  Sterimol/B4: 6.42824  Sterimol/L: 15.5525 
 
 Surface and Volume Properties
  Accessible surface: 501.183  Positive charged surface: 257.536  Negative charged surface: 243.647  Volume: 258.25
  Hydrophobic surface: 377.739  Hydrophilic surface: 123.444
 
 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.