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ASINEX-ZINC00066634

 MMsINC code: MMs00068176
Type: Neutral
Formula: C11H10N2OS
SMILES:   s1ccnc1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C11H10N2OS/c1-8-3-2-4-9(7-8)10(14)13-11-12-5-6-15-11/h2-7H,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.30016  SlogP: 2.70382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511441  Sterimol/B1: 2.19239  Sterimol/B2: 2.39314  Sterimol/B3: 2.51238
  Sterimol/B4: 5.8169  Sterimol/L: 14.1912 
 
 Surface and Volume Properties
  Accessible surface: 420.049  Positive charged surface: 231.32  Negative charged surface: 188.729  Volume: 200.875
  Hydrophobic surface: 350.554  Hydrophilic surface: 69.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.