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ENAMINE-ZINC03259431

 MMsINC code: MMs01335793
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cc(nc1Nc1ccccc1)CSC(C(O)=O)C
InChI:   InChI=1/C13H14N2O2S2/c1-9(12(16)17)18-7-11-8-19-13(15-11)14-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.91798  SlogP: 3.8594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556006  Sterimol/B1: 2.45835  Sterimol/B2: 3.15024  Sterimol/B3: 4.34745
  Sterimol/B4: 4.90344  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 527.59  Positive charged surface: 288.442  Negative charged surface: 239.148  Volume: 263.625
  Hydrophobic surface: 339.751  Hydrophilic surface: 187.839
 
 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


MMs01335794
ENAMINE-ZINC03259431