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ASINEX-ZINC04127487

 MMsINC code: MMs00306495
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2c(NC1=O)c(cc(c2)C)C)CCCO
InChI:   InChI=1/C23H27N3O3S/c1-15-11-16(2)21-17(12-15)13-18(22(28)25-21)14-26(9-4-10-27)23(30)24-19-5-7-20(29-3)8-6-19/h5-8,11-13,27H,4,9-10,14H2,1-3H3,(H,24,30)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.09402  SlogP: 3.72894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540569  Sterimol/B1: 2.07552  Sterimol/B2: 3.72411  Sterimol/B3: 4.13412
  Sterimol/B4: 11.8756  Sterimol/L: 17.6598 
 
 Surface and Volume Properties
  Accessible surface: 710.291  Positive charged surface: 472.372  Negative charged surface: 237.918  Volume: 410.25
  Hydrophobic surface: 552.212  Hydrophilic surface: 158.079
 
 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.