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ASINEX-ZINC04127624

 MMsINC code: MMs00306536
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CCCO
InChI:   InChI=1/C23H27N3O2S/c1-15-5-9-19(10-6-15)24-23(29)26(11-4-12-27)14-18-13-20-16(2)7-8-17(3)21(20)25-22(18)28/h5-10,13,27H,4,11-12,14H2,1-3H3,(H,24,29)(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.51756  SlogP: 4.02876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109432  Sterimol/B1: 3.06192  Sterimol/B2: 3.85369  Sterimol/B3: 5.58638
  Sterimol/B4: 8.51464  Sterimol/L: 17.4053 
 
 Surface and Volume Properties
  Accessible surface: 676.451  Positive charged surface: 430.285  Negative charged surface: 246.166  Volume: 398.375
  Hydrophobic surface: 539.911  Hydrophilic surface: 136.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.