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ENAMINE-ZINC02627844

 MMsINC code: MMs01260118
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(CC(=O)c1ccc(OCC)cc1)c1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C18H18N4O2S/c1-3-24-16-9-7-14(8-10-16)17(23)12-25-18-19-20-21-22(18)15-6-4-5-13(2)11-15/h4-11H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.62723  SlogP: 3.34442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01373  Sterimol/B1: 3.10871  Sterimol/B2: 3.39115  Sterimol/B3: 4.44545
  Sterimol/B4: 5.23026  Sterimol/L: 21.1753 
 
 Surface and Volume Properties
  Accessible surface: 631.641  Positive charged surface: 330.683  Negative charged surface: 267.035  Volume: 331.25
  Hydrophobic surface: 499.353  Hydrophilic surface: 132.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.