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ASINEX-ZINC04986257

 MMsINC code: MMs00423096
Type: Neutral
Formula: C17H24N2O4S2
SMILES:   S(C)c1ccc(S(=O)(=O)N2CCC(CC2)C(=O)N2CCOCC2)cc1
InChI:   InChI=1/C17H24N2O4S2/c1-24-15-2-4-16(5-3-15)25(21,22)19-8-6-14(7-9-19)17(20)18-10-12-23-13-11-18/h2-5,14H,6-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.521 g/mol  logS: -2.98676  SlogP: 1.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132112  Sterimol/B1: 2.40105  Sterimol/B2: 3.81679  Sterimol/B3: 4.21242
  Sterimol/B4: 9.01449  Sterimol/L: 14.9176 
 
 Surface and Volume Properties
  Accessible surface: 599.759  Positive charged surface: 389.18  Negative charged surface: 210.579  Volume: 343.75
  Hydrophobic surface: 458.473  Hydrophilic surface: 141.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.