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ENAMINE-ZINC06654084

 MMsINC code: MMs01694039
Type: Neutral
Formula: C21H20N4OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1nccn1Cc1ccccc1
InChI:   InChI=1/C21H20N4OS2/c22-12-17-16-8-4-5-9-18(16)28-20(17)24-19(26)14-27-21-23-10-11-25(21)13-15-6-2-1-3-7-15/h1-3,6-7,10-11H,4-5,8-9,13-14H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=78.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.55 g/mol  logS: -6.67533  SlogP: 4.74052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344396  Sterimol/B1: 2.26842  Sterimol/B2: 2.29295  Sterimol/B3: 5.06163
  Sterimol/B4: 8.67027  Sterimol/L: 19.4107 
 
 Surface and Volume Properties
  Accessible surface: 688.813  Positive charged surface: 442.019  Negative charged surface: 246.794  Volume: 379.5
  Hydrophobic surface: 524.756  Hydrophilic surface: 164.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.