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PUBCHEM-ZINC04755766

 MMsINC code: MMs03166506
Type: Neutral
Formula: C18H14N4O5S
SMILES:   S(=O)(=O)(Nc1cccnc1)c1cc(ccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H14N4O5S/c23-18(20-14-6-8-16(9-7-14)22(24)25)13-3-1-5-17(11-13)28(26,27)21-15-4-2-10-19-12-15/h1-12,21H,(H,20,23)

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Potential Energy
Epot(MMFF94)=103.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.399 g/mol  logS: -4.5488  SlogP: 3.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973906  Sterimol/B1: 2.39769  Sterimol/B2: 3.52548  Sterimol/B3: 4.95646
  Sterimol/B4: 9.18475  Sterimol/L: 16.5906 
 
 Surface and Volume Properties
  Accessible surface: 596.441  Positive charged surface: 290.929  Negative charged surface: 305.512  Volume: 333.875
  Hydrophobic surface: 390.056  Hydrophilic surface: 206.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.