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ENAMINE-ZINC02622861

 MMsINC code: MMs01256581
Type: Neutral
Formula: C19H17N3O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C19H17N3O6S/c1-27-16-9-3-2-8-15(16)22-29(25,26)14-7-4-6-13(12-14)18(23)20-21-19(24)17-10-5-11-28-17/h2-12,22H,1H3,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=96.3081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.426 g/mol  logS: -5.04719  SlogP: 2.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106527  Sterimol/B1: 2.17444  Sterimol/B2: 3.9581  Sterimol/B3: 7.08664
  Sterimol/B4: 7.23813  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 654.395  Positive charged surface: 351.607  Negative charged surface: 302.788  Volume: 355.375
  Hydrophobic surface: 464.937  Hydrophilic surface: 189.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.