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NCID-ZINC01757887

 MMsINC code: MMs02365635
Type: Neutral
Formula: C13H17ClO4S2
SMILES:   Cl\C(\S(=O)(=O)C(C)(C)C)=C\S(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C13H17ClO4S2/c1-10-5-7-11(8-6-10)19(15,16)9-12(14)20(17,18)13(2,3)4/h5-9H,1-4H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.86 g/mol  logS: -4.25165  SlogP: 3.12862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770805  Sterimol/B1: 2.55522  Sterimol/B2: 3.77709  Sterimol/B3: 3.98886
  Sterimol/B4: 6.02509  Sterimol/L: 14.8834 
 
 Surface and Volume Properties
  Accessible surface: 509.449  Positive charged surface: 244.987  Negative charged surface: 264.462  Volume: 279.875
  Hydrophobic surface: 384.309  Hydrophilic surface: 125.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.