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ASINEX-ZINC00850903

MMsINC code: MMs00192465

Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(C(C)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C19H24N4O4S/c1-11(2)28-19-20-16-15(17(25)21-18(26)22(16)4)23(19)9-13(24)10-27-14-8-6-5-7-12(14)3/h5-8,11,13,24H,9-10H2,1-4H3,(H,21,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -4.87453  SlogP: 2.69792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094152  Sterimol/B1: 2.05588  Sterimol/B2: 6.29913  Sterimol/B3: 6.41299
  Sterimol/B4: 6.58723  Sterimol/L: 17.7419 
 
 Surface and Volume Properties
  Accessible surface: 671.665  Positive charged surface: 447.957  Negative charged surface: 223.708  Volume: 372.875
  Hydrophobic surface: 460.331  Hydrophilic surface: 211.334
 
 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.