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ENAMINE-ZINC02627119

 MMsINC code: MMs01259567
Type: Neutral
Formula: C18H22N4OS
SMILES:   S(CC#N)c1nnc(n1C1CCCCC1C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4OS/c1-13-5-3-4-6-16(13)22-17(20-21-18(22)24-12-11-19)14-7-9-15(23-2)10-8-14/h7-10,13,16H,3-6,12H2,1-2H3/t13-,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -6.28685  SlogP: 4.41608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127156  Sterimol/B1: 2.32221  Sterimol/B2: 4.91267  Sterimol/B3: 5.7808
  Sterimol/B4: 6.38839  Sterimol/L: 17.7838 
 
 Surface and Volume Properties
  Accessible surface: 586.877  Positive charged surface: 380.582  Negative charged surface: 206.295  Volume: 332.625
  Hydrophobic surface: 415.27  Hydrophilic surface: 171.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.