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ASINEX-ZINC04126976

 MMsINC code: MMs00306322
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2cc(ccc2NC1=O)C)CCCO
InChI:   InChI=1/C22H25N3O3S/c1-15-4-9-20-16(12-15)13-17(21(27)24-20)14-25(10-3-11-26)22(29)23-18-5-7-19(28-2)8-6-18/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,29)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.93355  SlogP: 3.42052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047343  Sterimol/B1: 2.49767  Sterimol/B2: 3.19918  Sterimol/B3: 3.92134
  Sterimol/B4: 11.537  Sterimol/L: 17.1693 
 
 Surface and Volume Properties
  Accessible surface: 687.022  Positive charged surface: 454.363  Negative charged surface: 232.659  Volume: 391.75
  Hydrophobic surface: 519.556  Hydrophilic surface: 167.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.