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CHEMDIV-ZINC00380446

 MMsINC code: MMs00849787
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S1(=O)(=O)N=C(N2C=C(CC2(O)C)C)c2c1cccc2
InChI:   InChI=1/C13H14N2O3S/c1-9-7-13(2,16)15(8-9)12-10-5-3-4-6-11(10)19(17,18)14-12/h3-6,8,16H,7H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=101.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -2.42215  SlogP: 1.4535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696228  Sterimol/B1: 2.81757  Sterimol/B2: 3.74986  Sterimol/B3: 4.37309
  Sterimol/B4: 5.05832  Sterimol/L: 13.1895 
 
 Surface and Volume Properties
  Accessible surface: 457.429  Positive charged surface: 236.881  Negative charged surface: 220.549  Volume: 240.25
  Hydrophobic surface: 307.123  Hydrophilic surface: 150.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.