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ENAMINE-ZINC03335239

 MMsINC code: MMs01379364
Type: Neutral
Formula: C21H19N3O5S
SMILES:   S(Oc1ccc(cc1OC)\C=N\NC(=O)c1cccnc1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H19N3O5S/c1-15-5-8-18(9-6-15)30(26,27)29-19-10-7-16(12-20(19)28-2)13-23-24-21(25)17-4-3-11-22-14-17/h3-14H,1-2H3,(H,24,25)/b23-13+

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Potential Energy
Epot(MMFF94)=137.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.465 g/mol  logS: -4.90164  SlogP: 2.93022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369939  Sterimol/B1: 2.2311  Sterimol/B2: 2.51993  Sterimol/B3: 5.09881
  Sterimol/B4: 8.22744  Sterimol/L: 20.1085 
 
 Surface and Volume Properties
  Accessible surface: 663.577  Positive charged surface: 406.222  Negative charged surface: 257.355  Volume: 377.5
  Hydrophobic surface: 497.747  Hydrophilic surface: 165.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.