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ASINEX-ZINC00891257

 MMsINC code: MMs00209483
Type: Neutral
Formula: C24H25N3O4S
SMILES:   S=C(Nc1ccccc1)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C24H25N3O4S/c28-23-17(11-16-12-21-22(13-20(16)26-23)31-10-9-30-21)14-27(15-19-7-4-8-29-19)24(32)25-18-5-2-1-3-6-18/h1-3,5-6,11-13,19H,4,7-10,14-15H2,(H,25,32)(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.547 g/mol  logS: -6.02615  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767461  Sterimol/B1: 2.55764  Sterimol/B2: 3.85123  Sterimol/B3: 4.04707
  Sterimol/B4: 11.344  Sterimol/L: 18.2573 
 
 Surface and Volume Properties
  Accessible surface: 716.365  Positive charged surface: 496.365  Negative charged surface: 215.232  Volume: 417.25
  Hydrophobic surface: 581.329  Hydrophilic surface: 135.036
 
 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.