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CHEMBLOCK-ZINC00032887

 MMsINC code: MMs00485981
Type: Neutral
Formula: C11H9ClN4O2S
SMILES:   Clc1c(C)c(C#N)c(S(=O)(=O)n2ccnc2)nc1C
InChI:   InChI=1/C11H9ClN4O2S/c1-7-9(5-13)11(15-8(2)10(7)12)19(17,18)16-4-3-14-6-16/h3-4,6H,1-2H3

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Potential Energy
Epot(MMFF94)=80.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.738 g/mol  logS: -2.54226  SlogP: 1.65702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134096  Sterimol/B1: 2.78655  Sterimol/B2: 3.21156  Sterimol/B3: 4.6618
  Sterimol/B4: 7.07877  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 457.954  Positive charged surface: 236.11  Negative charged surface: 221.844  Volume: 239.875
  Hydrophobic surface: 313.721  Hydrophilic surface: 144.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.