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ASINEX-ZINC06680057

 MMsINC code: MMs00443966
Type: Neutral
Formula: C14H21N3O5S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCN(CC2)C(OCC)=O)cc1C(=O)NC
InChI:   InChI=1/C14H21N3O5S2/c1-4-22-14(19)16-5-7-17(8-6-16)24(20,21)12-9-11(13(18)15-3)23-10(12)2/h9H,4-8H2,1-3H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.47 g/mol  logS: -2.18408  SlogP: 0.87892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071196  Sterimol/B1: 2.1832  Sterimol/B2: 3.01492  Sterimol/B3: 5.02301
  Sterimol/B4: 7.37346  Sterimol/L: 18.2766 
 
 Surface and Volume Properties
  Accessible surface: 604.464  Positive charged surface: 404.882  Negative charged surface: 199.582  Volume: 323.5
  Hydrophobic surface: 441.114  Hydrophilic surface: 163.35
 
 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.