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NCID-ZINC01718681

 MMsINC code: MMs02343982
Type: Neutral
Formula: C18H31NO2S
SMILES:   S(CC(OCCN(CC)CC)COc1ccccc1C)CC
InChI:   InChI=1/C18H31NO2S/c1-5-19(6-2)12-13-20-17(15-22-7-3)14-21-18-11-9-8-10-16(18)4/h8-11,17H,5-7,12-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.517 g/mol  logS: -3.60977  SlogP: 3.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211208  Sterimol/B1: 3.05687  Sterimol/B2: 5.3548  Sterimol/B3: 6.228
  Sterimol/B4: 7.36534  Sterimol/L: 14.8991 
 
 Surface and Volume Properties
  Accessible surface: 628.199  Positive charged surface: 457.804  Negative charged surface: 170.395  Volume: 350
  Hydrophobic surface: 551.16  Hydrophilic surface: 77.039
 
 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


MMs02343983
NCID-ZINC01718681