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NCID-ZINC01649224

 MMsINC code: MMs02289286
Type: Neutral
Formula: C21H21Cl2NOS
SMILES:   Clc1ccc(OCc2sc3c(cc(Cl)cc3)c2CN2CCCCC2)cc1
InChI:   InChI=1/C21H21Cl2NOS/c22-15-4-7-17(8-5-15)25-14-21-19(13-24-10-2-1-3-11-24)18-12-16(23)6-9-20(18)26-21/h4-9,12H,1-3,10-11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.377 g/mol  logS: -6.95069  SlogP: 7.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092552  Sterimol/B1: 2.68623  Sterimol/B2: 4.68979  Sterimol/B3: 4.71223
  Sterimol/B4: 7.63531  Sterimol/L: 17.709 
 
 Surface and Volume Properties
  Accessible surface: 648.143  Positive charged surface: 325.381  Negative charged surface: 320.161  Volume: 370
  Hydrophobic surface: 634.264  Hydrophilic surface: 13.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02289287
NCID-ZINC01649224