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MAYBRIDGE-ZINC04307089

 MMsINC code: MMs02164985
Type: Neutral
Formula: C18H13N3O3S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccncc1)c1ccccc1
InChI:   InChI=1/C18H13N3O3S/c22-18(20-13-8-10-19-11-9-13)16-12-14(21(23)24)6-7-17(16)25-15-4-2-1-3-5-15/h1-12H,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=113.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.386 g/mol  logS: -5.73222  SlogP: 4.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559779  Sterimol/B1: 3.50674  Sterimol/B2: 3.58892  Sterimol/B3: 3.83973
  Sterimol/B4: 8.74014  Sterimol/L: 16.7528 
 
 Surface and Volume Properties
  Accessible surface: 581.994  Positive charged surface: 309.841  Negative charged surface: 272.153  Volume: 310.25
  Hydrophobic surface: 433.256  Hydrophilic surface: 148.738
 
 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.