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KEYORGANICS-ZINC01385793

 MMsINC code: MMs02096202
Type: Neutral
Formula: C15H16O3S2
SMILES:   S(=O)(=O)(CC(O)CSc1ccccc1)c1ccccc1
InChI:   InChI=1/C15H16O3S2/c16-13(11-19-14-7-3-1-4-8-14)12-20(17,18)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -4.13877  SlogP: 2.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530739  Sterimol/B1: 2.95759  Sterimol/B2: 3.5492  Sterimol/B3: 3.80704
  Sterimol/B4: 5.55875  Sterimol/L: 17.3741 
 
 Surface and Volume Properties
  Accessible surface: 541.202  Positive charged surface: 271.056  Negative charged surface: 270.146  Volume: 278.75
  Hydrophobic surface: 423.189  Hydrophilic surface: 118.013
 
 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.