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ASINEX-ZINC00920091

 MMsINC code: MMs00220622
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(Nc1cc(OC)ccc1)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCO
InChI:   InChI=1/C22H25N3O3S/c1-14-9-16-11-17(21(27)24-20(16)10-15(14)2)13-25(7-8-26)22(29)23-18-5-4-6-19(12-18)28-3/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,29)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.2057  SlogP: 3.33884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816472  Sterimol/B1: 2.43894  Sterimol/B2: 3.32365  Sterimol/B3: 5.10364
  Sterimol/B4: 9.87267  Sterimol/L: 17.6624 
 
 Surface and Volume Properties
  Accessible surface: 681.415  Positive charged surface: 460.24  Negative charged surface: 221.175  Volume: 390.125
  Hydrophobic surface: 528.594  Hydrophilic surface: 152.821
 
 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.