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ENAMINE-ZINC03570700

 MMsINC code: MMs01513656
Type: Neutral
Formula: C18H18N4OS
SMILES:   s1ccnc1NC(=O)\C(=C\c1ccc(N2CCCCC2)cc1)\C#N
InChI:   InChI=1/C18H18N4OS/c19-13-15(17(23)21-18-20-8-11-24-18)12-14-4-6-16(7-5-14)22-9-2-1-3-10-22/h4-8,11-12H,1-3,9-10H2,(H,20,21,23)/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -4.40058  SlogP: 3.67908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209425  Sterimol/B1: 3.09276  Sterimol/B2: 3.26418  Sterimol/B3: 3.57522
  Sterimol/B4: 4.88336  Sterimol/L: 20.0508 
 
 Surface and Volume Properties
  Accessible surface: 585.816  Positive charged surface: 365.462  Negative charged surface: 220.354  Volume: 316.75
  Hydrophobic surface: 451.134  Hydrophilic surface: 134.682
 
 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.