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ASINEX-ZINC04160510

MMsINC code: MMs00311977

Type: Neutral
Formula: C19H25N3O5S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCCO)NCCOC
InChI:   InChI=1/C19H25N3O5S/c1-25-6-3-20-19(28)22(4-2-5-23)12-14-9-13-10-16-17(27-8-7-26-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,28)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.97763  SlogP: 0.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117773  Sterimol/B1: 3.06403  Sterimol/B2: 3.301  Sterimol/B3: 6.04715
  Sterimol/B4: 6.98577  Sterimol/L: 18.504 
 
 Surface and Volume Properties
  Accessible surface: 667.681  Positive charged surface: 512.793  Negative charged surface: 154.888  Volume: 370.875
  Hydrophobic surface: 484.132  Hydrophilic surface: 183.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.