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PUBCHEM-ZINC05524890

 MMsINC code: MMs03297238
Type: Neutral
Formula: C18H21NOS
SMILES:   S1c2c(cccc2)C(Oc2c1cccc2)CCCN(C)C
InChI:   InChI=1/C18H21NOS/c1-19(2)13-7-10-15-14-8-3-5-11-17(14)21-18-12-6-4-9-16(18)20-15/h3-6,8-9,11-12,15H,7,10,13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.70435  SlogP: 4.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663347  Sterimol/B1: 2.93692  Sterimol/B2: 4.02142  Sterimol/B3: 5.90828
  Sterimol/B4: 6.28501  Sterimol/L: 14.347 
 
 Surface and Volume Properties
  Accessible surface: 551.021  Positive charged surface: 374.152  Negative charged surface: 176.869  Volume: 302.25
  Hydrophobic surface: 512.672  Hydrophilic surface: 38.349
 
 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


MMs03297239
PUBCHEM-ZINC05524890