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CHEMBLOCK-ZINC06658034

 MMsINC code: MMs00581481
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4826 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: 0.146065  Sterimol/B1: 2.41932  Sterimol/B2: 3.3575  Sterimol/B3: 3.80455
  Sterimol/B4: 5.5136  Sterimol/L: 13.0682 
 
 Surface and Volume Properties
  Accessible surface: 403.153  Positive charged surface: 226.928  Negative charged surface: 176.225  Volume: 189.875
  Hydrophobic surface: 189.677  Hydrophilic surface: 213.476
 
 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.