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CHEMBLOCK-ZINC06658035

 MMsINC code: MMs00581482
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S1(=O)(=O)CC(n2ncc(C#N)c2N)CC1
InChI:   InChI=1/C8H10N4O2S/c9-3-6-4-11-12(8(6)10)7-1-2-15(13,14)5-7/h4,7H,1-2,5,10H2/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -0.55978  SlogP: -0.207916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146783  Sterimol/B1: 2.40887  Sterimol/B2: 3.55381  Sterimol/B3: 3.67131
  Sterimol/B4: 5.52061  Sterimol/L: 13.1058 
 
 Surface and Volume Properties
  Accessible surface: 405.748  Positive charged surface: 229.918  Negative charged surface: 175.83  Volume: 191.75
  Hydrophobic surface: 192.084  Hydrophilic surface: 213.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.