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PUBCHEM-ZINC01135204

 MMsINC code: MMs02776852
Type: Neutral
Formula: C14H19N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C14H19N3O6S/c1-24(21,22)16(11-4-2-5-12(8-11)17(19)20)10-14(18)15-9-13-6-3-7-23-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,15,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.387 g/mol  logS: -2.95626  SlogP: 0.656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114306  Sterimol/B1: 2.50402  Sterimol/B2: 3.64419  Sterimol/B3: 5.28183
  Sterimol/B4: 8.95765  Sterimol/L: 15.1629 
 
 Surface and Volume Properties
  Accessible surface: 589.775  Positive charged surface: 348.405  Negative charged surface: 241.37  Volume: 307.125
  Hydrophobic surface: 406.503  Hydrophilic surface: 183.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.