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ENAMINE-ZINC04979357

 MMsINC code: MMs01571296
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   S(CCSC)C1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1c1cc(cc(c1)C)C
InChI:   InChI=1/C22H24N2O2S2/c1-15-11-16(2)13-18(12-15)24-21(25)20(23-22(24)28-10-9-27-4)14-17-5-7-19(26-3)8-6-17/h5-8,11-14H,9-10H2,1-4H3/b20-14-

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Potential Energy
Epot(MMFF94)=116.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -7.48911  SlogP: 5.15194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690973  Sterimol/B1: 2.24787  Sterimol/B2: 3.48367  Sterimol/B3: 6.65071
  Sterimol/B4: 10.5119  Sterimol/L: 18.6963 
 
 Surface and Volume Properties
  Accessible surface: 719.329  Positive charged surface: 442.35  Negative charged surface: 276.979  Volume: 398.75
  Hydrophobic surface: 605.565  Hydrophilic surface: 113.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.