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ASINEX-ZINC00883394

 MMsINC code: MMs00207015
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)C)Cc1cccnc1)c1ccc(cc1)C(OC)=
O
InChI:   InChI=1/C25H23N3O5S/c1-17-5-10-23-20(12-17)13-21(24(29)27-23)16-28(15-18-4-3-11-26-14-18)34(31,32)22-8-6-19(7-9-22)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)=82.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -5.29809  SlogP: 3.66962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090453  Sterimol/B1: 3.13235  Sterimol/B2: 3.41099  Sterimol/B3: 4.94009
  Sterimol/B4: 7.60311  Sterimol/L: 17.9867 
 
 Surface and Volume Properties
  Accessible surface: 680.023  Positive charged surface: 421.144  Negative charged surface: 258.878  Volume: 431.375
  Hydrophobic surface: 518.749  Hydrophilic surface: 161.274
 
 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.