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ASINEX-ZINC00678538

 MMsINC code: MMs00148557
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(CC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C19H24N4O4S/c1-4-12-6-8-14(9-7-12)27-11-13(24)10-23-15-16(20-19(23)28-5-2)22(3)18(26)21-17(15)25/h6-9,13,24H,4-5,10-11H2,1-3H3,(H,21,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.37599  SlogP: 2.56337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376933  Sterimol/B1: 3.31901  Sterimol/B2: 4.26494  Sterimol/B3: 5.88483
  Sterimol/B4: 6.79546  Sterimol/L: 19.7033 
 
 Surface and Volume Properties
  Accessible surface: 690.821  Positive charged surface: 473.769  Negative charged surface: 217.053  Volume: 371.25
  Hydrophobic surface: 455.073  Hydrophilic surface: 235.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.