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ENAMINE-ZINC06648111

 MMsINC code: MMs01689823
Type: Neutral
Formula: C21H17N5O2S
SMILES:   s1cccc1-c1nn(nn1)CC(=O)N1c2c(OCC1c1ccccc1)cccc2
InChI:   InChI=1/C21H17N5O2S/c27-20(13-25-23-21(22-24-25)19-11-6-12-29-19)26-16-9-4-5-10-18(16)28-14-17(26)15-7-2-1-3-8-15/h1-12,17H,13-14H2/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=137.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.466 g/mol  logS: -5.39524  SlogP: 3.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907697  Sterimol/B1: 2.36744  Sterimol/B2: 3.24935  Sterimol/B3: 5.72353
  Sterimol/B4: 9.04496  Sterimol/L: 17.2153 
 
 Surface and Volume Properties
  Accessible surface: 648.611  Positive charged surface: 328.878  Negative charged surface: 319.733  Volume: 360.625
  Hydrophobic surface: 554.438  Hydrophilic surface: 94.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.