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ASINEX-ZINC00903398

 MMsINC code: MMs00213673
Type: Neutral
Formula: C23H22N4O3S
SMILES:   S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C23H22N4O3S/c1-2-30-22(29)17-13-25-23(26-21(17)24)31-14-20(28)27-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)27/h3-10,13H,2,11-12,14H2,1H3,(H2,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.52 g/mol  logS: -6.58516  SlogP: 3.79104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472886  Sterimol/B1: 3.44448  Sterimol/B2: 4.0393  Sterimol/B3: 4.04668
  Sterimol/B4: 8.20743  Sterimol/L: 19.6738 
 
 Surface and Volume Properties
  Accessible surface: 710.719  Positive charged surface: 451.764  Negative charged surface: 258.955  Volume: 398.25
  Hydrophobic surface: 508.145  Hydrophilic surface: 202.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.