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ENAMINE-ZINC06508940

 MMsINC code: MMs01665285
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NNC(=O)c1oc2c(c1)cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O5S/c1-13-7-9-15(10-8-13)28(25,26)22(2)12-18(23)20-21-19(24)17-11-14-5-3-4-6-16(14)27-17/h3-11H,12H2,1-2H3,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=81.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.59557  SlogP: 1.82292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620022  Sterimol/B1: 2.15536  Sterimol/B2: 3.41136  Sterimol/B3: 4.19288
  Sterimol/B4: 9.67854  Sterimol/L: 17.7616 
 
 Surface and Volume Properties
  Accessible surface: 658.955  Positive charged surface: 381.138  Negative charged surface: 272.064  Volume: 355.375
  Hydrophobic surface: 501.365  Hydrophilic surface: 157.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.