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ENAMINE-ZINC04997327

 MMsINC code: MMs01573840
Type: Neutral
Formula: C20H26N4OS2
SMILES:   s1c(nnc1SC(C(=O)NCCC=1CCCCC=1)C)NCc1ccccc1
InChI:   InChI=1/C20H26N4OS2/c1-15(18(25)21-13-12-16-8-4-2-5-9-16)26-20-24-23-19(27-20)22-14-17-10-6-3-7-11-17/h3,6-8,10-11,15H,2,4-5,9,12-14H2,1H3,(H,21,25)(H,22,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=47.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.587 g/mol  logS: -6.97772  SlogP: 4.9039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161575  Sterimol/B1: 2.3319  Sterimol/B2: 2.872  Sterimol/B3: 4.69542
  Sterimol/B4: 5.79262  Sterimol/L: 25.286 
 
 Surface and Volume Properties
  Accessible surface: 730.217  Positive charged surface: 448.322  Negative charged surface: 281.895  Volume: 389.75
  Hydrophobic surface: 561.495  Hydrophilic surface: 168.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.