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CHEMDIV-ZINC06859465

 MMsINC code: MMs01047999
Type: Neutral
Formula: C13H18N2O3S2
SMILES:   s1cc(S(=O)(=O)NCCC=2CCCCC=2)cc1C(=O)N
InChI:   InChI=1/C13H18N2O3S2/c14-13(16)12-8-11(9-19-12)20(17,18)15-7-6-10-4-2-1-3-5-10/h4,8-9,15H,1-3,5-7H2,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.53533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.43 g/mol  logS: -3.249  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794014  Sterimol/B1: 3.33462  Sterimol/B2: 4.0689  Sterimol/B3: 4.5337
  Sterimol/B4: 5.08869  Sterimol/L: 15.2649 
 
 Surface and Volume Properties
  Accessible surface: 536.699  Positive charged surface: 307.395  Negative charged surface: 229.305  Volume: 277
  Hydrophobic surface: 334.534  Hydrophilic surface: 202.165
 
 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.