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ASINEX-ZINC00914491

 MMsINC code: MMs00217574
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1ccccc1)c1cc(ccc1)C(=
O)C
InChI:   InChI=1/C27H26N2O4S/c1-18-12-19(2)25-15-23(27(31)28-26(25)13-18)17-29(16-21-8-5-4-6-9-21)34(32,33)24-11-7-10-22(14-24)20(3)30/h4-15H,16-17H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -6.96069  SlogP: 4.99904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108516  Sterimol/B1: 2.2477  Sterimol/B2: 3.47172  Sterimol/B3: 5.13181
  Sterimol/B4: 10.0668  Sterimol/L: 16.8995 
 
 Surface and Volume Properties
  Accessible surface: 682.527  Positive charged surface: 377.512  Negative charged surface: 305.015  Volume: 445
  Hydrophobic surface: 552.191  Hydrophilic surface: 130.336
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.