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ASINEX-ZINC00848278

 MMsINC code: MMs00191115
Type: Neutral
Formula: C18H15N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1cc(ccc1)C
InChI:   InChI=1/C18H15N3O3S/c1-12-3-2-4-13(9-12)10-16-11-19-18(25-16)20-17(22)14-5-7-15(8-6-14)21(23)24/h2-9,11H,10H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=85.2314 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: 0.0601786  Sterimol/B1: 2.3041  Sterimol/B2: 2.84534  Sterimol/B3: 5.31304
  Sterimol/B4: 6.15406  Sterimol/L: 19.3133 
 
 Surface and Volume Properties
  Accessible surface: 603.972  Positive charged surface: 302.754  Negative charged surface: 301.218  Volume: 318
  Hydrophobic surface: 459.919  Hydrophilic surface: 144.053
 
 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.