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ASINEX-ZINC04161939

 MMsINC code: MMs00313001
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(Nc1cc(OC)ccc1)N(CC1=Cc2c(NC1=O)cc(cc2)C)CCCO
InChI:   InChI=1/C22H25N3O3S/c1-15-7-8-16-12-17(21(27)24-20(16)11-15)14-25(9-4-10-26)22(29)23-18-5-3-6-19(13-18)28-2/h3,5-8,11-13,26H,4,9-10,14H2,1-2H3,(H,23,29)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.315 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: 0.0497501  Sterimol/B1: 2.42434  Sterimol/B2: 3.54589  Sterimol/B3: 5.15903
  Sterimol/B4: 9.81835  Sterimol/L: 19.3936 
 
 Surface and Volume Properties
  Accessible surface: 690.738  Positive charged surface: 456.878  Negative charged surface: 233.859  Volume: 392.625
  Hydrophobic surface: 520.626  Hydrophilic surface: 170.112
 
 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.