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ANALYTICONDISCOVERY-ZINC04270777

 MMsINC code: MMs00035121
Type: Neutral
Formula: C12H16N2O5S2
SMILES:   s1cccc1C(=O)N1CCN(S(=O)(=O)C)CC1C(OC)=O
InChI:   InChI=1/C12H16N2O5S2/c1-19-12(16)9-8-13(21(2,17)18)5-6-14(9)11(15)10-4-3-7-20-10/h3-4,7,9H,5-6,8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.401 g/mol  logS: -1.67274  SlogP: 0.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871223  Sterimol/B1: 2.33642  Sterimol/B2: 3.051  Sterimol/B3: 3.53737
  Sterimol/B4: 9.94407  Sterimol/L: 14.2965 
 
 Surface and Volume Properties
  Accessible surface: 520.315  Positive charged surface: 311.685  Negative charged surface: 208.631  Volume: 272.375
  Hydrophobic surface: 412.02  Hydrophilic surface: 108.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.