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ASINEX-ZINC00915125

 MMsINC code: MMs00217953
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cccnc1)c1cc(ccc1)C(=
O)C
InChI:   InChI=1/C25H23N3O5S/c1-17(29)19-6-3-7-23(12-19)34(31,32)28(15-18-5-4-10-26-14-18)16-21-11-20-8-9-22(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)=88.8361 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: 0.192879  Sterimol/B1: 2.07392  Sterimol/B2: 2.35104  Sterimol/B3: 6.72728
  Sterimol/B4: 13.1638  Sterimol/L: 15.531 
 
 Surface and Volume Properties
  Accessible surface: 706.1  Positive charged surface: 443.251  Negative charged surface: 262.849  Volume: 432.625
  Hydrophobic surface: 544.36  Hydrophilic surface: 161.74
 
 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.