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ENAMINE-ZINC03347154

 MMsINC code: MMs01387109
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1OC)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H22N4O2S2/c1-13-8-9-16(10-14(13)2)22-19-23-24-20(28-19)27-12-18(25)21-11-15-6-4-5-7-17(15)26-3/h4-10H,11-12H2,1-3H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=85.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.50524  SlogP: 4.58204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489666  Sterimol/B1: 2.295  Sterimol/B2: 3.71463  Sterimol/B3: 5.92724
  Sterimol/B4: 8.47462  Sterimol/L: 20.9308 
 
 Surface and Volume Properties
  Accessible surface: 724.406  Positive charged surface: 432.095  Negative charged surface: 292.311  Volume: 385.75
  Hydrophobic surface: 574.989  Hydrophilic surface: 149.417
 
 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.