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PUBCHEM-ZINC02814408

 MMsINC code: MMs02931903
Type: Neutral
Formula: C12H17N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCCOC)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C12H17N3O6S/c1-21-7-6-13-12(16)9-14(22(2,19)20)10-4-3-5-11(8-10)15(17)18/h3-5,8H,6-7,9H2,1-2H3,(H,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.349 g/mol  logS: -2.40388  SlogP: 0.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951404  Sterimol/B1: 3.5744  Sterimol/B2: 3.85831  Sterimol/B3: 3.86572
  Sterimol/B4: 6.82583  Sterimol/L: 15.8946 
 
 Surface and Volume Properties
  Accessible surface: 547.668  Positive charged surface: 319.227  Negative charged surface: 228.441  Volume: 277.375
  Hydrophobic surface: 363.156  Hydrophilic surface: 184.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.