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PUBCHEM-ZINC06036932

 MMsINC code: MMs03506894
Type: Neutral
Formula: C21H27NOS
SMILES:   S1CCc2cc(ccc12)C(O)C(NCCCCc1ccccc1)C
InChI:   InChI=1/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.519 g/mol  logS: -5.00168  SlogP: 4.46464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073353  Sterimol/B1: 2.07186  Sterimol/B2: 2.27388  Sterimol/B3: 5.37071
  Sterimol/B4: 9.84579  Sterimol/L: 17.6869 
 
 Surface and Volume Properties
  Accessible surface: 646.146  Positive charged surface: 416.145  Negative charged surface: 230.001  Volume: 356.625
  Hydrophobic surface: 540.466  Hydrophilic surface: 105.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03506895
PUBCHEM-ZINC06036932