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NCID-ZINC04582418

 MMsINC code: MMs02391846
Type: Neutral
Formula: C13H13N3O5S
SMILES:   S(=O)(=O)(NNc1ccccc1OC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H13N3O5S/c1-21-13-8-3-2-7-12(13)14-15-22(19,20)11-6-4-5-10(9-11)16(17)18/h2-9,14-15H,1H3

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Potential Energy
Epot(MMFF94)=106.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -3.86726  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647425  Sterimol/B1: 2.29284  Sterimol/B2: 2.62923  Sterimol/B3: 4.43683
  Sterimol/B4: 8.27354  Sterimol/L: 14.0765 
 
 Surface and Volume Properties
  Accessible surface: 531.674  Positive charged surface: 263.43  Negative charged surface: 268.244  Volume: 267.5
  Hydrophobic surface: 359.19  Hydrophilic surface: 172.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.