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MAYBRIDGE-ZINC04344786

 MMsINC code: MMs02169958
Type: Neutral
Formula: C11H15NO3S2
SMILES:   s1cccc1C(=O)NC(CC(O)=O)CCSC
InChI:   InChI=1/C11H15NO3S2/c1-16-6-4-8(7-10(13)14)12-11(15)9-3-2-5-17-9/h2-3,5,8H,4,6-7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=14.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.377 g/mol  logS: -2.40909  SlogP: 2.0743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897793  Sterimol/B1: 2.14043  Sterimol/B2: 3.18247  Sterimol/B3: 3.75849
  Sterimol/B4: 9.87829  Sterimol/L: 13.0958 
 
 Surface and Volume Properties
  Accessible surface: 503.433  Positive charged surface: 256.029  Negative charged surface: 247.404  Volume: 245.25
  Hydrophobic surface: 337.219  Hydrophilic surface: 166.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02169959
MAYBRIDGE-ZINC04344786