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ASINEX-ZINC06680960

 MMsINC code: MMs00444650
Type: Neutral
Formula: C14H22N2O3S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)NC(C)C
InChI:   InChI=1/C14H22N2O3S2/c1-10(2)15-14(17)13-7-12(9-20-13)21(18,19)16-6-4-5-11(3)8-16/h7,9-11H,4-6,8H2,1-3H3,(H,15,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.473 g/mol  logS: -2.86158  SlogP: 2.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942551  Sterimol/B1: 2.1988  Sterimol/B2: 3.96469  Sterimol/B3: 4.58963
  Sterimol/B4: 7.98737  Sterimol/L: 15.1177 
 
 Surface and Volume Properties
  Accessible surface: 557.934  Positive charged surface: 339.156  Negative charged surface: 218.778  Volume: 301.5
  Hydrophobic surface: 398.508  Hydrophilic surface: 159.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.