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PUBCHEM-ZINC06256162

 MMsINC code: MMs03641621
Type: Neutral
Formula: C16H23ClN2O4S2
SMILES:   Clc1sc(S(=O)(=O)N2CCC(N3C(COC3=O)CC(C)C)CC2)cc1
InChI:   InChI=1/C16H23ClN2O4S2/c1-11(2)9-13-10-23-16(20)19(13)12-5-7-18(8-6-12)25(21,22)15-4-3-14(17)24-15/h3-4,11-13H,5-10H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.955 g/mol  logS: -4.71304  SlogP: 3.4215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112013  Sterimol/B1: 2.24106  Sterimol/B2: 3.30464  Sterimol/B3: 4.41727
  Sterimol/B4: 8.02684  Sterimol/L: 16.0801 
 
 Surface and Volume Properties
  Accessible surface: 601.279  Positive charged surface: 322.153  Negative charged surface: 279.126  Volume: 346.125
  Hydrophobic surface: 457.354  Hydrophilic surface: 143.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.