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ENAMINE-ZINC04501173

 MMsINC code: MMs01543640
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)NC(CCc1ccccc1)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C21H24N4OS/c1-16-8-6-7-11-19(16)25-15-22-24-21(25)27-14-20(26)23-17(2)12-13-18-9-4-3-5-10-18/h3-11,15,17H,12-14H2,1-2H3,(H,23,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.01578  SlogP: 3.80529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623911  Sterimol/B1: 2.69133  Sterimol/B2: 4.01408  Sterimol/B3: 5.63823
  Sterimol/B4: 5.90847  Sterimol/L: 19.9258 
 
 Surface and Volume Properties
  Accessible surface: 690.207  Positive charged surface: 408.707  Negative charged surface: 281.5  Volume: 379.5
  Hydrophobic surface: 572.305  Hydrophilic surface: 117.902
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.