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NCID-ZINC05011226

 MMsINC code: MMs02427678
Type: Neutral
Formula: C14H11N3O5S
SMILES:   S=C(Oc1ccc([N+](=O)[O-])cc1)N(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H11N3O5S/c1-15(10-2-4-11(5-3-10)16(18)19)14(23)22-13-8-6-12(7-9-13)17(20)21/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=136.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -6.34249  SlogP: 3.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778185  Sterimol/B1: 2.14951  Sterimol/B2: 2.2698  Sterimol/B3: 4.58275
  Sterimol/B4: 6.96116  Sterimol/L: 17.0387 
 
 Surface and Volume Properties
  Accessible surface: 534.01  Positive charged surface: 237.569  Negative charged surface: 296.441  Volume: 278
  Hydrophobic surface: 329.268  Hydrophilic surface: 204.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.