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ASINEX-ZINC01358969

 MMsINC code: MMs00245352
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(S(=O)(=O)c1ccccc1)C1CCCC1
InChI:   InChI=1/C20H23N3O3S2/c1-13-14(2)27-20-18(13)19(24)21-17(22-20)12-23(15-8-6-7-9-15)28(25,26)16-10-4-3-5-11-16/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.29414  SlogP: 3.77184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197709  Sterimol/B1: 2.55002  Sterimol/B2: 4.08026  Sterimol/B3: 4.38386
  Sterimol/B4: 8.27847  Sterimol/L: 14.0628 
 
 Surface and Volume Properties
  Accessible surface: 587.722  Positive charged surface: 359.76  Negative charged surface: 227.962  Volume: 374.125
  Hydrophobic surface: 470.575  Hydrophilic surface: 117.147
 
 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.