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NCID-ZINC05462901

 MMsINC code: MMs02464327
Type: Neutral
Formula: C16H19NO2S
SMILES:   s1cc(cc1)CC1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C16H19NO2S/c1-18-15-8-12-3-5-17-14(7-11-4-6-20-10-11)13(12)9-16(15)19-2/h4,6,8-10,14,17H,3,5,7H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.89313  SlogP: 3.29024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606319  Sterimol/B1: 2.82122  Sterimol/B2: 3.64802  Sterimol/B3: 4.38885
  Sterimol/B4: 6.85789  Sterimol/L: 15.611 
 
 Surface and Volume Properties
  Accessible surface: 530.883  Positive charged surface: 371.05  Negative charged surface: 159.833  Volume: 278.875
  Hydrophobic surface: 502.171  Hydrophilic surface: 28.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02464328
NCID-ZINC05462901