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PUBCHEM-ZINC03703039

 MMsINC code: MMs03049816
Type: Neutral
Formula: C15H17NOS
SMILES:   s1ccc(C)c1C1NCCc2c1ccc(OC)c2
InChI:   InChI=1/C15H17NOS/c1-10-6-8-18-15(10)14-13-4-3-12(17-2)9-11(13)5-7-16-14/h3-4,6,8-9,14,16H,5,7H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.373 g/mol  logS: -3.09467  SlogP: 3.39569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156574  Sterimol/B1: 1.969  Sterimol/B2: 2.96779  Sterimol/B3: 6.02544
  Sterimol/B4: 6.91322  Sterimol/L: 12.6187 
 
 Surface and Volume Properties
  Accessible surface: 482.36  Positive charged surface: 322.049  Negative charged surface: 160.311  Volume: 256.125
  Hydrophobic surface: 449.496  Hydrophilic surface: 32.864
 
 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


MMs03049817
PUBCHEM-ZINC03703039