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APOLLO-ZINC00158761

MMsINC code: MMs00045102

Type: Tautomer
Formula: C5H7NS
SMILES:   s1cc(cc1)CN
InChI:   InChI=1/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=9.17561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.184 g/mol  logS: -0.70355  SlogP: 1.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119104  Sterimol/B1: 2.54529  Sterimol/B2: 2.56174  Sterimol/B3: 2.81526
  Sterimol/B4: 4.57071  Sterimol/L: 9.01592 
 
 Surface and Volume Properties
  Accessible surface: 282.911  Positive charged surface: 154.48  Negative charged surface: 128.431  Volume: 110.875
  Hydrophobic surface: 209.108  Hydrophilic surface: 73.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00045101
APOLLO-ZINC00158761