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ENAMINE-ZINC03345029

 MMsINC code: MMs01385676
Type: Tautomer
Formula: C12H9N3O3S
SMILES:   S(Cc1c2c(oc1C(O)=O)cccc2)c1[nH]ncn1
InChI:   InChI=1/C12H9N3O3S/c16-11(17)10-8(5-19-12-13-6-14-15-12)7-3-1-2-4-9(7)18-10/h1-4,6H,5H2,(H,16,17)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=38.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -4.94207  SlogP: 2.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551651  Sterimol/B1: 2.5554  Sterimol/B2: 3.05908  Sterimol/B3: 3.69129
  Sterimol/B4: 8.61397  Sterimol/L: 14.0601 
 
 Surface and Volume Properties
  Accessible surface: 471.848  Positive charged surface: 276.729  Negative charged surface: 190.4  Volume: 232.25
  Hydrophobic surface: 219.274  Hydrophilic surface: 252.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01385675
ENAMINE-ZINC03345029