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ASINEX-ZINC00890773

 MMsINC code: MMs00209359
Type: Neutral
Formula: C24H25N3O5S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CC1OCCC1
InChI:   InChI=1/C24H25N3O5S/c1-29-18-6-4-17(5-7-18)25-24(33)27(13-19-3-2-8-30-19)12-16-9-15-10-21-22(32-14-31-21)11-20(15)26-23(16)28/h4-7,9-11,19H,2-3,8,12-14H2,1H3,(H,25,33)(H,26,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=154.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.546 g/mol  logS: -6.11052  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079492  Sterimol/B1: 2.23937  Sterimol/B2: 2.75752  Sterimol/B3: 5.30331
  Sterimol/B4: 10.9545  Sterimol/L: 20.1294 
 
 Surface and Volume Properties
  Accessible surface: 736.814  Positive charged surface: 526.036  Negative charged surface: 210.777  Volume: 424.375
  Hydrophobic surface: 573.89  Hydrophilic surface: 162.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.