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PUBCHEM-ZINC05260207

 MMsINC code: MMs03228620
Type: Neutral
Formula: C13H13N3O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1N)c1ccccc1C
InChI:   InChI=1/C13H13N3O4S/c1-9-4-2-3-5-13(9)21(19,20)15-12-8-10(16(17)18)6-7-11(12)14/h2-8,15H,14H2,1H3

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Potential Energy
Epot(MMFF94)=83.2622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -3.7183  SlogP: 2.28622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151475  Sterimol/B1: 2.38614  Sterimol/B2: 2.55099  Sterimol/B3: 5.43998
  Sterimol/B4: 8.09228  Sterimol/L: 12.0495 
 
 Surface and Volume Properties
  Accessible surface: 469.956  Positive charged surface: 227.31  Negative charged surface: 242.647  Volume: 255.5
  Hydrophobic surface: 283.241  Hydrophilic surface: 186.715
 
 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: no related molecules available.