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PUBCHEM-ZINC05957739

 MMsINC code: MMs03460464
Type: Neutral
Formula: C19H23NOS
SMILES:   S1Cc2c(cccc2)C(OCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C19H23NOS/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -4.51244  SlogP: 4.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178091  Sterimol/B1: 2.94366  Sterimol/B2: 5.21886  Sterimol/B3: 5.29143
  Sterimol/B4: 7.55981  Sterimol/L: 13.4334 
 
 Surface and Volume Properties
  Accessible surface: 569.728  Positive charged surface: 401.169  Negative charged surface: 168.559  Volume: 319
  Hydrophobic surface: 523.206  Hydrophilic surface: 46.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03460465
PUBCHEM-ZINC05957739