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ASINEX-ZINC06680107

 MMsINC code: MMs00444003
Type: Neutral
Formula: C17H22N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2c(cc(cc2C)C)C)cc1C(=O)NCC
InChI:   InChI=1/C17H22N2O3S2/c1-6-18-17(20)14-9-15(13(5)23-14)24(21,22)19-16-11(3)7-10(2)8-12(16)4/h7-9,19H,6H2,1-5H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.506 g/mol  logS: -4.43498  SlogP: 3.53228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181314  Sterimol/B1: 4.13199  Sterimol/B2: 4.46307  Sterimol/B3: 4.79479
  Sterimol/B4: 6.8159  Sterimol/L: 15.1601 
 
 Surface and Volume Properties
  Accessible surface: 598.067  Positive charged surface: 347.596  Negative charged surface: 250.47  Volume: 336.5
  Hydrophobic surface: 470.76  Hydrophilic surface: 127.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.