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ENAMINE-ZINC06175438

 MMsINC code: MMs01659341
Type: Neutral
Formula: C13H16N3O3S2-
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)/p-1/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=42.5724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.421 g/mol  logS: -3.77523  SlogP: 0.6881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386754  Sterimol/B1: 2.12807  Sterimol/B2: 3.18965  Sterimol/B3: 3.49173
  Sterimol/B4: 8.12843  Sterimol/L: 16.6285 
 
 Surface and Volume Properties
  Accessible surface: 554.13  Positive charged surface: 307.101  Negative charged surface: 247.029  Volume: 287.625
  Hydrophobic surface: 371.014  Hydrophilic surface: 183.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Ions/Tautomers related molecules


MMs01659342
ENAMINE-ZINC06175438