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ACROSORGANICS-ZINC01634139

 MMsINC code: MMs00010007
Type: Neutral
Formula: C10H13S-
SMILES:   [S-]c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3/p-1

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Potential Energy
Epot(MMFF94)=28.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -4.55624  SlogP: 2.8899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180826  Sterimol/B1: 2.39852  Sterimol/B2: 2.88575  Sterimol/B3: 4.41528
  Sterimol/B4: 4.91667  Sterimol/L: 11.7461 
 
 Surface and Volume Properties
  Accessible surface: 371.16  Positive charged surface: 192.307  Negative charged surface: 178.853  Volume: 180.25
  Hydrophobic surface: 254.315  Hydrophilic surface: 116.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00010008
ACROSORGANICS-ZINC01634139