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ENAMINE-ZINC04997331

 MMsINC code: MMs01573841
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-/m1/s1

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Potential Energy
Epot(MMFF94)=47.2501 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: 0.017261  Sterimol/B1: 2.22189  Sterimol/B2: 3.11506  Sterimol/B3: 4.41349
  Sterimol/B4: 5.96333  Sterimol/L: 25.2682 
 
 Surface and Volume Properties
  Accessible surface: 736.826  Positive charged surface: 453.108  Negative charged surface: 283.719  Volume: 391.125
  Hydrophobic surface: 564.433  Hydrophilic surface: 172.393
 
 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.