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APOLLO-ZINC00107357

 MMsINC code: MMs00042790
Type: Neutral
Formula: C14H15NOS
SMILES:   s1c2c(cc1)C(NCC2)c1ccc(OC)cc1
InChI:   InChI=1/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.9342  SlogP: 3.08727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15269  Sterimol/B1: 2.84386  Sterimol/B2: 3.87169  Sterimol/B3: 4.94168
  Sterimol/B4: 5.79167  Sterimol/L: 13.7249 
 
 Surface and Volume Properties
  Accessible surface: 462.289  Positive charged surface: 309.693  Negative charged surface: 152.596  Volume: 239.75
  Hydrophobic surface: 431.068  Hydrophilic surface: 31.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00042791
APOLLO-ZINC00107357