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ASINEX-ZINC04160414

 MMsINC code: MMs00311862
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccccc1)NCCCC
InChI:   InChI=1/C23H25N3O3S/c1-2-3-9-24-23(30)26(13-16-7-5-4-6-8-16)14-18-10-17-11-20-21(29-15-28-20)12-19(17)25-22(18)27/h4-8,10-12H,2-3,9,13-15H2,1H3,(H,24,30)(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.35336  SlogP: 4.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702271  Sterimol/B1: 2.36741  Sterimol/B2: 2.49705  Sterimol/B3: 6.14697
  Sterimol/B4: 10.1433  Sterimol/L: 19.0489 
 
 Surface and Volume Properties
  Accessible surface: 697.566  Positive charged surface: 452.756  Negative charged surface: 244.81  Volume: 402
  Hydrophobic surface: 507.869  Hydrophilic surface: 189.697
 
 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.