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ASINEX-ZINC00895713

 MMsINC code: MMs00211197
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C25H27N3O4S/c1-18-12-14-21(15-13-18)33(30,31)28(24-10-6-7-11-25(24)32-3)17-20(29)16-27-19(2)26-22-8-4-5-9-23(22)27/h4-15,20,29H,16-17H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -5.5444  SlogP: 4.18454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832065  Sterimol/B1: 2.53714  Sterimol/B2: 3.49856  Sterimol/B3: 5.28131
  Sterimol/B4: 9.86483  Sterimol/L: 17.9914 
 
 Surface and Volume Properties
  Accessible surface: 707.851  Positive charged surface: 429.805  Negative charged surface: 278.046  Volume: 437.625
  Hydrophobic surface: 627.01  Hydrophilic surface: 80.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.