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OTAVA-ZINC01220165

 MMsINC code: MMs02559482
Type: Neutral
Formula: C17H13NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C17H13NO3S2/c19-15(20)8-9-18-16(21)14(23-17(18)22)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,10H,8-9H2,(H,19,20)/b14-10+

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Potential Energy
Epot(MMFF94)=58.2307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -5.99359  SlogP: 3.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125052  Sterimol/B1: 2.53328  Sterimol/B2: 3.98604  Sterimol/B3: 5.50902
  Sterimol/B4: 5.76419  Sterimol/L: 14.8978 
 
 Surface and Volume Properties
  Accessible surface: 556.766  Positive charged surface: 257.355  Negative charged surface: 288.66  Volume: 302.875
  Hydrophobic surface: 329.149  Hydrophilic surface: 227.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02559483
OTAVA-ZINC01220165