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OTAVA-ZINC05376538

 MMsINC code: MMs02595895
Type: Neutral
Formula: C21H22N2O4S
SMILES:   S\1\C(=C\c2cc(OC)c(OCC)cc2)\C(=O)N/C/1=N/c1ccc(OCC)cc1
InChI:   InChI=1/C21H22N2O4S/c1-4-26-16-9-7-15(8-10-16)22-21-23-20(24)19(28-21)13-14-6-11-17(27-5-2)18(12-14)25-3/h6-13H,4-5H2,1-3H3,(H,22,23,24)/b19-13-

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Potential Energy
Epot(MMFF94)=110.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -5.81485  SlogP: 4.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062893  Sterimol/B1: 2.82507  Sterimol/B2: 3.39917  Sterimol/B3: 4.33802
  Sterimol/B4: 10.9707  Sterimol/L: 16.8366 
 
 Surface and Volume Properties
  Accessible surface: 701.37  Positive charged surface: 472.969  Negative charged surface: 228.401  Volume: 373.5
  Hydrophobic surface: 519.552  Hydrophilic surface: 181.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.