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ENAMINE-ZINC03275679

 MMsINC code: MMs01345115
Type: Tautomer
Formula: C11H10N4O3S
SMILES:   S1\C(\NC(=O)C1CC(O)=O)=N/N=C/c1ncccc1
InChI:   InChI=1/C11H10N4O3S/c16-9(17)5-8-10(18)14-11(19-8)15-13-6-7-3-1-2-4-12-7/h1-4,6,8H,5H2,(H,16,17)(H,14,15,18)/b13-6+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.292 g/mol  logS: -2.22155  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190155  Sterimol/B1: 2.73789  Sterimol/B2: 3.25401  Sterimol/B3: 4.75126
  Sterimol/B4: 4.75595  Sterimol/L: 15.0619 
 
 Surface and Volume Properties
  Accessible surface: 496.034  Positive charged surface: 301.277  Negative charged surface: 194.758  Volume: 236.75
  Hydrophobic surface: 237.772  Hydrophilic surface: 258.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01345114
ENAMINE-ZINC03275679