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ASINEX-ZINC00807661

 MMsINC code: MMs00173604
Type: Neutral
Formula: C24H25N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc(OCC)ccc2)cc1
InChI:   InChI=1/C24H25N3O3S/c1-2-30-21-6-3-5-18(17-21)23(28)25-19-8-10-20(11-9-19)26-12-14-27(15-13-26)24(29)22-7-4-16-31-22/h3-11,16-17H,2,12-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.44986  SlogP: 4.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332959  Sterimol/B1: 3.35261  Sterimol/B2: 3.40252  Sterimol/B3: 5.09076
  Sterimol/B4: 5.99315  Sterimol/L: 23.7732 
 
 Surface and Volume Properties
  Accessible surface: 734.974  Positive charged surface: 444.82  Negative charged surface: 290.154  Volume: 411.25
  Hydrophobic surface: 617.913  Hydrophilic surface: 117.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.