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NCID-ZINC01573426

 MMsINC code: MMs02232894
Type: Neutral
Formula: C20H33NOS
SMILES:   S(C(CC(=O)C(CCCCC)CN(C)C)c1ccccc1)CC
InChI:   InChI=1/C20H33NOS/c1-5-7-9-14-18(16-21(3)4)19(22)15-20(23-6-2)17-12-10-8-11-13-17/h8,10-13,18,20H,5-7,9,14-16H2,1-4H3/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.556 g/mol  logS: -4.93326  SlogP: 5.2936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211881  Sterimol/B1: 2.45638  Sterimol/B2: 4.72183  Sterimol/B3: 5.84844
  Sterimol/B4: 10.3863  Sterimol/L: 15.6393 
 
 Surface and Volume Properties
  Accessible surface: 687.593  Positive charged surface: 524.171  Negative charged surface: 163.422  Volume: 373.125
  Hydrophobic surface: 613.085  Hydrophilic surface: 74.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02232895
NCID-ZINC01573426