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ENAMINE-ZINC06585525

 MMsINC code: MMs01678004
Type: Neutral
Formula: C15H18N4O2S
SMILES:   S=C1N(CC)C(=O)C(=C(Nc2ncccc2)C)C(=O)N1CC
InChI:   InChI=1/C15H18N4O2S/c1-4-18-13(20)12(14(21)19(5-2)15(18)22)10(3)17-11-8-6-7-9-16-11/h6-9H,4-5H2,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -3.45575  SlogP: 1.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101943  Sterimol/B1: 2.21512  Sterimol/B2: 2.35062  Sterimol/B3: 4.87462
  Sterimol/B4: 8.59795  Sterimol/L: 14.5933 
 
 Surface and Volume Properties
  Accessible surface: 534.126  Positive charged surface: 344.829  Negative charged surface: 189.296  Volume: 296.625
  Hydrophobic surface: 372.888  Hydrophilic surface: 161.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.