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ENAMINE-ZINC03293497

 MMsINC code: MMs01354615
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1Cc1ccccc1)C1CC1
InChI:   InChI=1/C19H19N3O3S/c1-24-18(23)16-10-9-15(25-16)12-26-19-21-20-17(14-7-8-14)22(19)11-13-5-3-2-4-6-13/h2-6,9-10,14H,7-8,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.61634  SlogP: 4.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559033  Sterimol/B1: 2.60177  Sterimol/B2: 4.91072  Sterimol/B3: 5.07409
  Sterimol/B4: 6.35287  Sterimol/L: 17.6953 
 
 Surface and Volume Properties
  Accessible surface: 654.944  Positive charged surface: 396.679  Negative charged surface: 258.265  Volume: 345.875
  Hydrophobic surface: 483.251  Hydrophilic surface: 171.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.