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ENAMINE-ZINC04804474

 MMsINC code: MMs01551952
Type: Neutral
Formula: C16H18N4OS
SMILES:   S(CC(=O)N(CCC#N)c1ccc(cc1)C)c1nccn1C
InChI:   InChI=1/C16H18N4OS/c1-13-4-6-14(7-5-13)20(10-3-8-17)15(21)12-22-16-18-9-11-19(16)2/h4-7,9,11H,3,10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.413 g/mol  logS: -4.1299  SlogP: 3.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512311  Sterimol/B1: 2.99673  Sterimol/B2: 3.41938  Sterimol/B3: 3.84191
  Sterimol/B4: 8.48454  Sterimol/L: 17.2975 
 
 Surface and Volume Properties
  Accessible surface: 581.765  Positive charged surface: 381.519  Negative charged surface: 200.246  Volume: 310.25
  Hydrophobic surface: 411.248  Hydrophilic surface: 170.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.