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CHEMBRIDGE-ZINC00940543

 MMsINC code: MMs00646251
Type: Neutral
Formula: C18H15N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccccc1[N+](=O)[O-])Cc1ccc(cc1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-6-8-13(9-7-12)10-14-11-19-18(25-14)20-17(22)15-4-2-3-5-16(15)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=89.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -6.04624  SlogP: 4.20279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064292  Sterimol/B1: 2.89867  Sterimol/B2: 3.2489  Sterimol/B3: 4.70682
  Sterimol/B4: 6.74379  Sterimol/L: 18.3447 
 
 Surface and Volume Properties
  Accessible surface: 596.431  Positive charged surface: 317.225  Negative charged surface: 279.206  Volume: 318.875
  Hydrophobic surface: 473.84  Hydrophilic surface: 122.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.