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PUBCHEM-ZINC05625292

 MMsINC code: MMs03327931
Type: Neutral
Formula: C13H15N3O4S2
SMILES:   S1C(C)(C)C(/[N+](/[O-])=C\C=C\c2oc([N+](=O)[O-])cc2)N(C)C1=S
InChI:   InChI=1/C13H15N3O4S2/c1-13(2)11(14(3)12(21)22-13)15(17)8-4-5-9-6-7-10(20-9)16(18)19/h4-8,11H,1-3H3/b5-4+,15-8-/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.412 g/mol  logS: -6.44824  SlogP: 2.8503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118324  Sterimol/B1: 2.36306  Sterimol/B2: 3.73208  Sterimol/B3: 5.2243
  Sterimol/B4: 6.89515  Sterimol/L: 16.6495 
 
 Surface and Volume Properties
  Accessible surface: 564.926  Positive charged surface: 256.499  Negative charged surface: 308.427  Volume: 295
  Hydrophobic surface: 299.115  Hydrophilic surface: 265.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.