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ASINEX-ZINC00850892

 MMsINC code: MMs00192460
Type: Neutral
Formula: C19H24N4O5S
SMILES:   S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C19H24N4O5S/c1-11-6-4-5-7-14(11)28-9-13(25)8-23-15-16(20-19(23)29-10-12(2)24)22(3)18(27)21-17(15)26/h4-7,12-13,24-25H,8-10H2,1-3H3,(H,21,26,27)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.49 g/mol  logS: -4.34478  SlogP: 1.67032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851365  Sterimol/B1: 2.05631  Sterimol/B2: 6.61341  Sterimol/B3: 6.81069
  Sterimol/B4: 7.00903  Sterimol/L: 17.2458 
 
 Surface and Volume Properties
  Accessible surface: 696.498  Positive charged surface: 469.516  Negative charged surface: 226.982  Volume: 382.75
  Hydrophobic surface: 453.832  Hydrophilic surface: 242.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.