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CHEMDIV-ZINC00190266

 MMsINC code: MMs00837282
Type: Neutral
Formula: C16H20N2O2S
SMILES:   S1CCc2[nH]c3c(cc(cc3)C(OCCN(C)C)=O)c2C1
InChI:   InChI=1/C16H20N2O2S/c1-18(2)6-7-20-16(19)11-3-4-14-12(9-11)13-10-21-8-5-15(13)17-14/h3-4,9,17H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -3.25663  SlogP: 2.94197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334221  Sterimol/B1: 2.37565  Sterimol/B2: 3.57218  Sterimol/B3: 4.70738
  Sterimol/B4: 4.89663  Sterimol/L: 17.7861 
 
 Surface and Volume Properties
  Accessible surface: 563.274  Positive charged surface: 419.148  Negative charged surface: 138.71  Volume: 295.375
  Hydrophobic surface: 446.073  Hydrophilic surface: 117.201
 
 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


MMs00837283
CHEMDIV-ZINC00190266