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PUBCHEM-ZINC00004761

 MMsINC code: MMs02625939
Type: Neutral
Formula: C15H21NO2S
SMILES:   S(C)c1c2c(CC3N(CCOC3C2)C)c(OC)cc1
InChI:   InChI=1/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.404 g/mol  logS: -2.86493  SlogP: 2.21484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523859  Sterimol/B1: 2.56488  Sterimol/B2: 3.70536  Sterimol/B3: 4.58119
  Sterimol/B4: 7.04225  Sterimol/L: 13.0658 
 
 Surface and Volume Properties
  Accessible surface: 499.089  Positive charged surface: 395.379  Negative charged surface: 103.71  Volume: 273.25
  Hydrophobic surface: 451.855  Hydrophilic surface: 47.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02625940
PUBCHEM-ZINC00004761