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ENAMINE-ZINC03235243

 MMsINC code: MMs01321374
Type: Neutral
Formula: C11H8ClN5O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1[nH]nnn1)cc(OC)cc2
InChI:   InChI=1/C11H8ClN5O2S/c1-19-5-2-3-6-7(4-5)20-9(8(6)12)10(18)13-11-14-16-17-15-11/h2-4H,1H3,(H2,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=44.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.737 g/mol  logS: -4.34521  SlogP: 2.3287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321838  Sterimol/B1: 2.37406  Sterimol/B2: 2.37633  Sterimol/B3: 3.63105
  Sterimol/B4: 5.0829  Sterimol/L: 17.1391 
 
 Surface and Volume Properties
  Accessible surface: 484.161  Positive charged surface: 218.256  Negative charged surface: 226.009  Volume: 242.75
  Hydrophobic surface: 334.421  Hydrophilic surface: 149.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs01321375
ENAMINE-ZINC03235243