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ENAMINE-ZINC06175438

 MMsINC code: MMs01659342
Type: Tautomer
Formula: C13H17N3O3S2
SMILES:   S1C(CC(O)=O)C(=NN=C1NC(COC)C)c1sccc1
InChI:   InChI=1/C13H17N3O3S2/c1-8(7-19-2)14-13-16-15-12(9-4-3-5-20-9)10(21-13)6-11(17)18/h3-5,8,10H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=51.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.429 g/mol  logS: -3.51478  SlogP: 2.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410983  Sterimol/B1: 2.13765  Sterimol/B2: 3.28214  Sterimol/B3: 3.49073
  Sterimol/B4: 8.79569  Sterimol/L: 16.929 
 
 Surface and Volume Properties
  Accessible surface: 565.294  Positive charged surface: 341.289  Negative charged surface: 224.005  Volume: 292.5
  Hydrophobic surface: 380.295  Hydrophilic surface: 184.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01659341
ENAMINE-ZINC06175438