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PUBCHEM-ZINC03628292

 MMsINC code: MMs03026586
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S1(=O)(=O)N(c2c(cccc2)C(OCCN(C)C)c2c1cccc2)C
InChI:   InChI=1/C18H22N2O3S/c1-19(2)12-13-23-18-14-8-4-6-10-16(14)20(3)24(21,22)17-11-7-5-9-15(17)18/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -3.25879  SlogP: 2.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384187  Sterimol/B1: 2.6348  Sterimol/B2: 3.66729  Sterimol/B3: 6.79151
  Sterimol/B4: 8.34554  Sterimol/L: 12.1766 
 
 Surface and Volume Properties
  Accessible surface: 552.537  Positive charged surface: 377.134  Negative charged surface: 175.403  Volume: 325.75
  Hydrophobic surface: 495.958  Hydrophilic surface: 56.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03026587
PUBCHEM-ZINC03628292