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ASINEX-ZINC00915119

 MMsINC code: MMs00217949
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1ccc(cc1)C(=
O)C
InChI:   InChI=1/C25H23N3O5S/c1-17(29)19-6-9-23(10-7-19)34(31,32)28(15-18-4-3-11-26-14-18)16-21-12-20-5-8-22(33-2)13-24(20)27-25(21)30/h3-14H,15-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.80509  SlogP: 3.7858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158986  Sterimol/B1: 2.16329  Sterimol/B2: 2.23741  Sterimol/B3: 6.09186
  Sterimol/B4: 13.8283  Sterimol/L: 15.68 
 
 Surface and Volume Properties
  Accessible surface: 705.162  Positive charged surface: 444.086  Negative charged surface: 261.076  Volume: 432.5
  Hydrophobic surface: 540.677  Hydrophilic surface: 164.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.