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ENAMINE-ZINC05873217

 MMsINC code: MMs01644116
Type: Neutral
Formula: C18H24N4O4S
SMILES:   S(CC(=O)N(CCOC)C=1C(=O)NC(=O)N(CCC)C=1N)c1ccccc1
InChI:   InChI=1/C18H24N4O4S/c1-3-9-22-16(19)15(17(24)20-18(22)25)21(10-11-26-2)14(23)12-27-13-7-5-4-6-8-13/h4-8H,3,9-12,19H2,1-2H3,(H,20,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.48 g/mol  logS: -3.97267  SlogP: 1.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877497  Sterimol/B1: 2.46393  Sterimol/B2: 3.06542  Sterimol/B3: 4.57473
  Sterimol/B4: 8.44205  Sterimol/L: 18.291 
 
 Surface and Volume Properties
  Accessible surface: 655.106  Positive charged surface: 434.699  Negative charged surface: 220.407  Volume: 363.625
  Hydrophobic surface: 447.694  Hydrophilic surface: 207.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.