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ASINEX-ZINC04160413

 MMsINC code: MMs00311861
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccccc1)NCC(C)C
InChI:   InChI=1/C23H25N3O3S/c1-15(2)11-24-23(30)26(12-16-6-4-3-5-7-16)13-18-8-17-9-20-21(29-14-28-20)10-19(17)25-22(18)27/h3-10,15H,11-14H2,1-2H3,(H,24,30)(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.03991  SlogP: 4.0499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843669  Sterimol/B1: 2.28236  Sterimol/B2: 3.03289  Sterimol/B3: 6.7137
  Sterimol/B4: 9.61563  Sterimol/L: 17.9643 
 
 Surface and Volume Properties
  Accessible surface: 675.041  Positive charged surface: 427.206  Negative charged surface: 247.835  Volume: 401.875
  Hydrophobic surface: 475.455  Hydrophilic surface: 199.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.