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PUBCHEM-ZINC03032007

 MMsINC code: MMs02983211
Type: Neutral
Formula: C15H18N2O6S
SMILES:   S(CC(=O)NCC1OCCC1)c1ccc(cc1[N+](=O)[O-])C(OC)=O
InChI:   InChI=1/C15H18N2O6S/c1-22-15(19)10-4-5-13(12(7-10)17(20)21)24-9-14(18)16-8-11-3-2-6-23-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.383 g/mol  logS: -4.44583  SlogP: 1.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164191  Sterimol/B1: 2.56605  Sterimol/B2: 2.90732  Sterimol/B3: 3.39012
  Sterimol/B4: 8.50206  Sterimol/L: 19.4189 
 
 Surface and Volume Properties
  Accessible surface: 606.999  Positive charged surface: 394.156  Negative charged surface: 212.843  Volume: 307.5
  Hydrophobic surface: 414.567  Hydrophilic surface: 192.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.