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NCID-ZINC01712601

 MMsINC code: MMs02339322
Type: Neutral
Formula: C22H31NOS
SMILES:   S(C(=O)C(C1CCCC=C1)c1ccccc1)CCCCN1CCCC1
InChI:   InChI=1/C22H31NOS/c24-22(25-18-10-9-17-23-15-7-8-16-23)21(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1,3-5,11-13,20-21H,2,6-10,14-18H2/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.562 g/mol  logS: -5.16442  SlogP: 5.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484182  Sterimol/B1: 2.51666  Sterimol/B2: 3.4552  Sterimol/B3: 4.15937
  Sterimol/B4: 9.82882  Sterimol/L: 19.4744 
 
 Surface and Volume Properties
  Accessible surface: 685.203  Positive charged surface: 499.676  Negative charged surface: 185.528  Volume: 378.375
  Hydrophobic surface: 618.047  Hydrophilic surface: 67.156
 
 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


MMs02339323
NCID-ZINC01712601