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PUBCHEM-ZINC02837200

 MMsINC code: MMs02934401
Type: Neutral
Formula: C13H13N3O6S2
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H13N3O6S2/c14-23(19,20)11-7-5-10(6-8-11)9-15-24(21,22)13-4-2-1-3-12(13)16(17)18/h1-8,15H,9H2,(H2,14,19,20)

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Potential Energy
Epot(MMFF94)=26.2015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.394 g/mol  logS: -4.0076  SlogP: 0.9871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881885  Sterimol/B1: 2.49177  Sterimol/B2: 3.5897  Sterimol/B3: 5.44737
  Sterimol/B4: 5.76097  Sterimol/L: 15.9249 
 
 Surface and Volume Properties
  Accessible surface: 544.492  Positive charged surface: 237.871  Negative charged surface: 306.621  Volume: 287.75
  Hydrophobic surface: 283.212  Hydrophilic surface: 261.28
 
 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


MMs02934402
PUBCHEM-ZINC02837200