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PUBCHEM-ZINC05895752

 MMsINC code: MMs03433424
Type: Neutral
Formula: C12H11N3O4S2
SMILES:   S(=O)(=O)(N)c1ccc(NSc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H11N3O4S2/c13-21(18,19)12-7-1-9(2-8-12)14-20-11-5-3-10(4-6-11)15(16)17/h1-8,14H,(H2,13,18,19)

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Potential Energy
Epot(MMFF94)=86.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.369 g/mol  logS: -4.94427  SlogP: 2.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215776  Sterimol/B1: 2.66151  Sterimol/B2: 2.8497  Sterimol/B3: 3.59272
  Sterimol/B4: 5.13086  Sterimol/L: 17.9566 
 
 Surface and Volume Properties
  Accessible surface: 519.919  Positive charged surface: 206.072  Negative charged surface: 313.848  Volume: 260.125
  Hydrophobic surface: 295.259  Hydrophilic surface: 224.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03433425
PUBCHEM-ZINC05895752