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ENAMINE-ZINC03466275

 MMsINC code: MMs01459712
Type: Neutral
Formula: C20H24N4OS2
SMILES:   s1cccc1-c1nnc(SC(C(=O)Nc2c(cc(cc2C)C)C)C)n1CC
InChI:   InChI=1/C20H24N4OS2/c1-6-24-18(16-8-7-9-26-16)22-23-20(24)27-15(5)19(25)21-17-13(3)10-12(2)11-14(17)4/h7-11,15H,6H2,1-5H3,(H,21,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.571 g/mol  logS: -7.25445  SlogP: 5.33746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378099  Sterimol/B1: 2.03377  Sterimol/B2: 2.51917  Sterimol/B3: 5.25807
  Sterimol/B4: 6.71099  Sterimol/L: 20.9177 
 
 Surface and Volume Properties
  Accessible surface: 671.607  Positive charged surface: 385.733  Negative charged surface: 285.874  Volume: 385.75
  Hydrophobic surface: 553.923  Hydrophilic surface: 117.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.