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ASINEX-ZINC04133214

 MMsINC code: MMs00309001
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)NCCc1ccccc1
InChI:   InChI=1/C22H25N3O3S/c1-28-19-7-8-20-17(14-19)13-18(21(27)24-20)15-25(11-12-26)22(29)23-10-9-16-5-3-2-4-6-16/h2-8,13-14,26H,9-12,15H2,1H3,(H,23,29)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.26337  SlogP: 2.44217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550808  Sterimol/B1: 2.46848  Sterimol/B2: 3.5041  Sterimol/B3: 4.14175
  Sterimol/B4: 10.3404  Sterimol/L: 18.2227 
 
 Surface and Volume Properties
  Accessible surface: 697.411  Positive charged surface: 467.067  Negative charged surface: 230.344  Volume: 394.5
  Hydrophobic surface: 541.782  Hydrophilic surface: 155.629
 
 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.