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ASINEX-ZINC00914601

 MMsINC code: MMs00217638
Type: Neutral
Formula: C23H26N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H26N2O6S/c1-4-31-23(28)17-5-7-19(8-6-17)32(29,30)25(9-10-26)14-18-13-20-16(3)11-15(2)12-21(20)24-22(18)27/h5-8,11-13,26H,4,9-10,14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.535 g/mol  logS: -5.38692  SlogP: 2.49884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146506  Sterimol/B1: 2.28486  Sterimol/B2: 5.46103  Sterimol/B3: 6.17231
  Sterimol/B4: 8.34615  Sterimol/L: 16.6529 
 
 Surface and Volume Properties
  Accessible surface: 716.448  Positive charged surface: 466.151  Negative charged surface: 250.298  Volume: 417.5
  Hydrophobic surface: 520.57  Hydrophilic surface: 195.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.