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ASINEX-ZINC00925588

 MMsINC code: MMs00223340
Type: Neutral
Formula: C28H31N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1)c1ccc(cc1)C
(C)(C)C
InChI:   InChI=1/C28H31N3O3S/c1-19-8-9-22-15-23(27(32)30-26(22)20(19)2)18-31(17-21-7-6-14-29-16-21)35(33,34)25-12-10-24(11-13-25)28(3,4)5/h6-16H,17-18H2,1-5H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.64 g/mol  logS: -7.09641  SlogP: 5.48894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122948  Sterimol/B1: 3.17604  Sterimol/B2: 3.89194  Sterimol/B3: 4.58588
  Sterimol/B4: 9.91865  Sterimol/L: 17.4402 
 
 Surface and Volume Properties
  Accessible surface: 701.887  Positive charged surface: 435.781  Negative charged surface: 266.106  Volume: 469.625
  Hydrophobic surface: 536.07  Hydrophilic surface: 165.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.