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ASINEX-ZINC01207872

 MMsINC code: MMs00231111
Type: Neutral
Formula: C19H17NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C19H17NO3S2/c1-11(2)16(18(22)23)20-17(21)15(25-19(20)24)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11,16H,1-2H3,(H,22,23)/b15-10-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=128.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -6.84242  SlogP: 4.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621164  Sterimol/B1: 3.32765  Sterimol/B2: 4.56412  Sterimol/B3: 5.06485
  Sterimol/B4: 5.18537  Sterimol/L: 16.8553 
 
 Surface and Volume Properties
  Accessible surface: 573.987  Positive charged surface: 271.978  Negative charged surface: 291.554  Volume: 332.125
  Hydrophobic surface: 357.536  Hydrophilic surface: 216.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00231112
ASINEX-ZINC01207872