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ASINEX-ZINC02271431

 MMsINC code: MMs00266998
Type: Neutral
Formula: C19H24N4O4S
SMILES:   S(CCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C19H24N4O4S/c1-4-9-28-19-20-16-15(17(25)21-18(26)22(16)3)23(19)10-13(24)11-27-14-8-6-5-7-12(14)2/h5-8,13,24H,4,9-11H2,1-3H3,(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)=16.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -4.74909  SlogP: 2.69952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830645  Sterimol/B1: 2.57182  Sterimol/B2: 4.29661  Sterimol/B3: 4.38415
  Sterimol/B4: 11.2898  Sterimol/L: 17.4588 
 
 Surface and Volume Properties
  Accessible surface: 684.497  Positive charged surface: 468.341  Negative charged surface: 216.156  Volume: 374.75
  Hydrophobic surface: 481.489  Hydrophilic surface: 203.008
 
 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.