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ASINEX-ZINC00913526

 MMsINC code: MMs00217116
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccnc1)c1ccccc1C(OC)=
O
InChI:   InChI=1/C25H23N3O5S/c1-17-7-5-9-19-13-20(24(29)27-23(17)19)16-28(15-18-8-6-12-26-14-18)34(31,32)22-11-4-3-10-21(22)25(30)33-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.98464  SlogP: 3.66962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128027  Sterimol/B1: 3.61652  Sterimol/B2: 4.4795  Sterimol/B3: 4.56115
  Sterimol/B4: 10.0909  Sterimol/L: 15.8311 
 
 Surface and Volume Properties
  Accessible surface: 690.322  Positive charged surface: 453.853  Negative charged surface: 236.469  Volume: 429.5
  Hydrophobic surface: 570.375  Hydrophilic surface: 119.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.