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ASINEX-ZINC00890557

 MMsINC code: MMs00209333
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccccc1)NCC1OCCC1
InChI:   InChI=1/C24H25N3O4S/c28-23-18(9-17-10-21-22(31-15-30-21)11-20(17)26-23)14-27(13-16-5-2-1-3-6-16)24(32)25-12-19-7-4-8-29-19/h1-3,5-6,9-11,19H,4,7-8,12-15H2,(H,25,32)(H,26,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=95.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -6.00418  SlogP: 3.5729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531286  Sterimol/B1: 3.04047  Sterimol/B2: 4.01638  Sterimol/B3: 4.03401
  Sterimol/B4: 10.3258  Sterimol/L: 18.3436 
 
 Surface and Volume Properties
  Accessible surface: 709.055  Positive charged surface: 467.361  Negative charged surface: 241.694  Volume: 417.375
  Hydrophobic surface: 537.856  Hydrophilic surface: 171.199
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.