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ENAMINE-ZINC05018676

 MMsINC code: MMs01575612
Type: Neutral
Formula: C19H16N2O5S
SMILES:   S(C(C(=O)c1ccc(OC)cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C19H16N2O5S/c1-11(17(22)12-3-6-14(23-2)7-4-12)27-19-21-20-18(26-19)13-5-8-15-16(9-13)25-10-24-15/h3-9,11H,10H2,1-2H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=100.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.412 g/mol  logS: -7.40699  SlogP: 3.8374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201753  Sterimol/B1: 1.99885  Sterimol/B2: 3.83814  Sterimol/B3: 4.55206
  Sterimol/B4: 5.59423  Sterimol/L: 20.8229 
 
 Surface and Volume Properties
  Accessible surface: 636.221  Positive charged surface: 372.427  Negative charged surface: 263.795  Volume: 336.375
  Hydrophobic surface: 428.669  Hydrophilic surface: 207.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.