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ASINEX-ZINC00805003

 MMsINC code: MMs00172244
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C
InChI:   InChI=1/C25H27N3O3S/c1-32(30,31)28-18-16-27(17-19-28)23-14-12-22(13-15-23)26-25(29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -5.01909  SlogP: 3.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450872  Sterimol/B1: 3.61321  Sterimol/B2: 4.25808  Sterimol/B3: 5.2129
  Sterimol/B4: 6.44282  Sterimol/L: 20.1438 
 
 Surface and Volume Properties
  Accessible surface: 737.112  Positive charged surface: 445.28  Negative charged surface: 291.832  Volume: 425.625
  Hydrophobic surface: 639.668  Hydrophilic surface: 97.444
 
 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.