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NCID-ZINC01573425

 MMsINC code: MMs02232892
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3412 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: 0.0791477  Sterimol/B1: 4.14225  Sterimol/B2: 4.37694  Sterimol/B3: 4.64794
  Sterimol/B4: 7.72297  Sterimol/L: 18.1875 
 
 Surface and Volume Properties
  Accessible surface: 671.796  Positive charged surface: 509.626  Negative charged surface: 162.171  Volume: 370.375
  Hydrophobic surface: 591.223  Hydrophilic surface: 80.573
 
 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


MMs02232893
NCID-ZINC01573425