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ASINEX-ZINC04161906

 MMsINC code: MMs00312973
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCCO)c1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O5S/c1-15-4-5-16-13-17(21(25)22-20(16)12-15)14-23(10-3-11-24)29(26,27)19-8-6-18(28-2)7-9-19/h4-9,12-13,24H,3,10-11,14H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.45621  SlogP: 2.41242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12931  Sterimol/B1: 2.3479  Sterimol/B2: 3.0675  Sterimol/B3: 5.32674
  Sterimol/B4: 7.92072  Sterimol/L: 16.514 
 
 Surface and Volume Properties
  Accessible surface: 626.11  Positive charged surface: 407.128  Negative charged surface: 218.982  Volume: 382.25
  Hydrophobic surface: 451.757  Hydrophilic surface: 174.353
 
 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.