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ASINEX-ZINC00191452

 MMsINC code: MMs00088852
Type: Neutral
Formula: C16H11N3O3S
SMILES:   s1c(cnc1NC(=O)c1cc([N+](=O)[O-])ccc1)-c1ccccc1
InChI:   InChI=1/C16H11N3O3S/c20-15(12-7-4-8-13(9-12)19(21)22)18-16-17-10-14(23-16)11-5-2-1-3-6-11/h1-10H,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=81.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.348 g/mol  logS: -6.01165  SlogP: 3.9706  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.34212e-07  Sterimol/B1: 2.18029  Sterimol/B2: 2.18971  Sterimol/B3: 4.2143
  Sterimol/B4: 4.63394  Sterimol/L: 19.3616 
 
 Surface and Volume Properties
  Accessible surface: 547.374  Positive charged surface: 242.459  Negative charged surface: 304.915  Volume: 283.375
  Hydrophobic surface: 403.312  Hydrophilic surface: 144.062
 
 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.