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ENAMINE-ZINC05938430

 MMsINC code: MMs01647475
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1c(nnc1NC(=O)Cc1ccc(OCc2c(noc2C)C)cc1)C1CC1
InChI:   InChI=1/C19H20N4O3S/c1-11-16(12(2)26-23-11)10-25-15-7-3-13(4-8-15)9-17(24)20-19-22-21-18(27-19)14-5-6-14/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -4.73975  SlogP: 4.04691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029893  Sterimol/B1: 3.11676  Sterimol/B2: 3.98303  Sterimol/B3: 4.3681
  Sterimol/B4: 6.86339  Sterimol/L: 20.5419 
 
 Surface and Volume Properties
  Accessible surface: 683.713  Positive charged surface: 383.252  Negative charged surface: 300.462  Volume: 354.375
  Hydrophobic surface: 514.396  Hydrophilic surface: 169.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.