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ENAMINE-ZINC04835629

 MMsINC code: MMs01555613
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SC(C(=O)NCc1ccc(OC)cc1)C)Nc1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2S2/c1-13-4-8-16(9-5-13)22-19-23-24-20(28-19)27-14(2)18(25)21-12-15-6-10-17(26-3)11-7-15/h4-11,14H,12H2,1-3H3,(H,21,25)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.35853  SlogP: 4.66212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306988  Sterimol/B1: 2.34392  Sterimol/B2: 3.41436  Sterimol/B3: 4.05407
  Sterimol/B4: 8.69311  Sterimol/L: 21.0834 
 
 Surface and Volume Properties
  Accessible surface: 732.018  Positive charged surface: 429.66  Negative charged surface: 302.357  Volume: 386.75
  Hydrophobic surface: 570.111  Hydrophilic surface: 161.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.