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ENAMINE-ZINC03381139

 MMsINC code: MMs01406990
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1)=O)C
InChI:   InChI=1/C18H18N2O5S/c1-11-5-6-15-12(7-11)8-16(26-15)18(22)25-10-17(21)19-13-3-2-4-14(9-13)20(23)24/h2-4,8-9,11H,5-7,10H2,1H3,(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.1421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.96397  SlogP: 3.57654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156482  Sterimol/B1: 2.93844  Sterimol/B2: 3.22782  Sterimol/B3: 4.2471
  Sterimol/B4: 4.66525  Sterimol/L: 21.5998 
 
 Surface and Volume Properties
  Accessible surface: 634.454  Positive charged surface: 354.551  Negative charged surface: 279.904  Volume: 331.125
  Hydrophobic surface: 444.846  Hydrophilic surface: 189.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.