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IBS-ZINC00497219

 MMsINC code: MMs01740156
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S1CCN(CC1)CC(=O)c1c2cc(OC)ccc2n(C)c1C
InChI:   InChI=1/C17H22N2O2S/c1-12-17(16(20)11-19-6-8-22-9-7-19)14-10-13(21-3)4-5-15(14)18(12)2/h4-5,10H,6-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -3.27608  SlogP: 3.08602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666566  Sterimol/B1: 2.24829  Sterimol/B2: 3.17176  Sterimol/B3: 3.76269
  Sterimol/B4: 9.88869  Sterimol/L: 14.4011 
 
 Surface and Volume Properties
  Accessible surface: 563.597  Positive charged surface: 405.758  Negative charged surface: 152.995  Volume: 312
  Hydrophobic surface: 482.055  Hydrophilic surface: 81.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01740157
IBS-ZINC00497219