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ENAMINE-ZINC02726049

 MMsINC code: MMs01286574
Type: Tautomer
Formula: C17H20N6O3S
SMILES:   S(CC(=O)Nc1oc(nn1)-c1ccccc1)c1oc(nn1)C(N(C)C)CC
InChI:   InChI=1/C17H20N6O3S/c1-4-12(23(2)3)15-20-22-17(26-15)27-10-13(24)18-16-21-19-14(25-16)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,18,21,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.452 g/mol  logS: -7.08684  SlogP: 2.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241433  Sterimol/B1: 2.48967  Sterimol/B2: 2.72582  Sterimol/B3: 5.2784
  Sterimol/B4: 5.35153  Sterimol/L: 22.8592 
 
 Surface and Volume Properties
  Accessible surface: 672.166  Positive charged surface: 420.212  Negative charged surface: 251.954  Volume: 348
  Hydrophobic surface: 438.291  Hydrophilic surface: 233.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01286573
ENAMINE-ZINC02726049