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ASINEX-ZINC01363968

 MMsINC code: MMs00247818
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCC(C)C)ccc1OC
InChI:   InChI=1/C18H27ClN2O4S/c1-13(2)8-9-20-18(22)14-5-4-10-21(12-14)26(23,24)15-6-7-17(25-3)16(19)11-15/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -4.12396  SlogP: 2.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035472  Sterimol/B1: 2.71499  Sterimol/B2: 4.56826  Sterimol/B3: 4.89417
  Sterimol/B4: 5.88981  Sterimol/L: 19.9639 
 
 Surface and Volume Properties
  Accessible surface: 670.24  Positive charged surface: 434.962  Negative charged surface: 235.279  Volume: 371.25
  Hydrophobic surface: 534.065  Hydrophilic surface: 136.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.