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ASINEX-ZINC02707200

 MMsINC code: MMs00276664
Type: Neutral
Formula: C14H15NO2S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(C)C)C1=S
InChI:   InChI=1/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7-

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Potential Energy
Epot(MMFF94)=76.2415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.411 g/mol  logS: -4.60675  SlogP: 3.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412325  Sterimol/B1: 2.40257  Sterimol/B2: 4.33147  Sterimol/B3: 4.39014
  Sterimol/B4: 4.83565  Sterimol/L: 15.9536 
 
 Surface and Volume Properties
  Accessible surface: 503.117  Positive charged surface: 266.514  Negative charged surface: 236.603  Volume: 268.875
  Hydrophobic surface: 297.961  Hydrophilic surface: 205.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.