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ASINEX-ZINC00914841

 MMsINC code: MMs00217763
Type: Neutral
Formula: C26H25N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1)c1ccc(cc1)C(=
O)C
InChI:   InChI=1/C26H25N3O4S/c1-17-11-22-13-23(26(31)28-25(22)12-18(17)2)16-29(15-20-5-4-10-27-14-20)34(32,33)24-8-6-21(7-9-24)19(3)30/h4-14H,15-16H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.569 g/mol  logS: -5.70255  SlogP: 4.39404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916207  Sterimol/B1: 3.01912  Sterimol/B2: 4.07924  Sterimol/B3: 5.18469
  Sterimol/B4: 6.85731  Sterimol/L: 17.5508 
 
 Surface and Volume Properties
  Accessible surface: 671.28  Positive charged surface: 393.063  Negative charged surface: 278.217  Volume: 438.625
  Hydrophobic surface: 507.228  Hydrophilic surface: 164.052
 
 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.