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PUBCHEM-ZINC06021137

 MMsINC code: MMs03496375
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.435 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: 0.0426658  Sterimol/B1: 2.49457  Sterimol/B2: 2.65244  Sterimol/B3: 4.46231
  Sterimol/B4: 6.63602  Sterimol/L: 20.1833 
 
 Surface and Volume Properties
  Accessible surface: 649.759  Positive charged surface: 417.88  Negative charged surface: 231.878  Volume: 358.875
  Hydrophobic surface: 536.692  Hydrophilic surface: 113.067
 
 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


MMs03496376
PUBCHEM-ZINC06021137