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ENAMINE-ZINC05020502

 MMsINC code: MMs01576327
Type: Neutral
Formula: C19H24N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1CC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N4O2S/c1-12(2)10-23-18(15-6-8-16(24-5)9-7-15)20-21-19(23)26-11-17-13(3)22-25-14(17)4/h6-9,12H,10-11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -6.00835  SlogP: 5.03964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757665  Sterimol/B1: 2.36774  Sterimol/B2: 2.52531  Sterimol/B3: 6.37773
  Sterimol/B4: 8.10842  Sterimol/L: 19.0787 
 
 Surface and Volume Properties
  Accessible surface: 636.553  Positive charged surface: 396.653  Negative charged surface: 239.9  Volume: 358.25
  Hydrophobic surface: 512.987  Hydrophilic surface: 123.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.