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FDA-ZINC00000582

 MMsINC code: MMs01724792
Type: Neutral
Formula: C18H22N2O2S
SMILES:   S1(=O)(=O)c2c(N(c3c1cccc3)CC(CN(C)C)C)cccc2
InChI:   InChI=1/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -3.75663  SlogP: 3.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14556  Sterimol/B1: 3.35527  Sterimol/B2: 4.29222  Sterimol/B3: 4.32697
  Sterimol/B4: 8.10548  Sterimol/L: 13.6399 
 
 Surface and Volume Properties
  Accessible surface: 542.578  Positive charged surface: 345.012  Negative charged surface: 197.565  Volume: 314.75
  Hydrophobic surface: 460.818  Hydrophilic surface: 81.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724793
FDA-ZINC00000582