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ENAMINE-ZINC04248100

 MMsINC code: MMs01537088
Type: Neutral
Formula: C10H14N2O6S
SMILES:   S(=O)(=O)(NCC(OC)OC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H14N2O6S/c1-17-10(18-2)7-11-19(15,16)9-5-3-8(4-6-9)12(13)14/h3-6,10-11H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.296 g/mol  logS: -2.1791  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109071  Sterimol/B1: 2.27659  Sterimol/B2: 3.37662  Sterimol/B3: 4.25863
  Sterimol/B4: 6.75553  Sterimol/L: 14.6978 
 
 Surface and Volume Properties
  Accessible surface: 485.979  Positive charged surface: 280.665  Negative charged surface: 205.315  Volume: 240.5
  Hydrophobic surface: 312.586  Hydrophilic surface: 173.393
 
 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.