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NCID-ZINC05759114

 MMsINC code: MMs02495220
Type: Neutral
Formula: C17H21NOS
SMILES:   s1c2c(cc1)C(OCCCN(CC2)C)c1ccccc1
InChI:   InChI=1/C17H21NOS/c1-18-10-5-12-19-17(14-6-3-2-4-7-14)15-9-13-20-16(15)8-11-18/h2-4,6-7,9,13,17H,5,8,10-12H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.427 g/mol  logS: -3.35918  SlogP: 3.82757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217708  Sterimol/B1: 3.42728  Sterimol/B2: 4.20291  Sterimol/B3: 4.62271
  Sterimol/B4: 6.53817  Sterimol/L: 12.6189 
 
 Surface and Volume Properties
  Accessible surface: 494.989  Positive charged surface: 335.495  Negative charged surface: 159.494  Volume: 286.75
  Hydrophobic surface: 492.872  Hydrophilic surface: 2.117
 
 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


MMs02495221
NCID-ZINC05759114