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ENAMINE-ZINC02150948

 MMsINC code: MMs01248203
Type: Neutral
Formula: C10H6N2OS
SMILES:   s1c2c(nc1C(C#N)C=O)cccc2
InChI:   InChI=1/C10H6N2OS/c11-5-7(6-13)10-12-8-3-1-2-4-9(8)14-10/h1-4,6-7H/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.237 g/mol  logS: -2.22132  SlogP: 2.10238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813037  Sterimol/B1: 3.18049  Sterimol/B2: 3.55173  Sterimol/B3: 4.23835
  Sterimol/B4: 4.71139  Sterimol/L: 11.6217 
 
 Surface and Volume Properties
  Accessible surface: 389.27  Positive charged surface: 178.153  Negative charged surface: 211.117  Volume: 179.5
  Hydrophobic surface: 236.442  Hydrophilic surface: 152.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.