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NCID-ZINC01702295

 MMsINC code: MMs02331643
Type: Neutral
Formula: C20H19BrClNO2S
SMILES:   Brc1cc2c(sc(COc3ccc(Cl)cc3)c2CN2CCOCC2)cc1
InChI:   InChI=1/C20H19BrClNO2S/c21-14-1-6-19-17(11-14)18(12-23-7-9-24-10-8-23)20(26-19)13-25-16-4-2-15(22)3-5-16/h1-6,11H,7-10,12-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.8 g/mol  logS: -6.84412  SlogP: 6.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915419  Sterimol/B1: 2.84137  Sterimol/B2: 4.19386  Sterimol/B3: 4.692
  Sterimol/B4: 8.01417  Sterimol/L: 18.138 
 
 Surface and Volume Properties
  Accessible surface: 652.76  Positive charged surface: 321.99  Negative charged surface: 328.169  Volume: 373.5
  Hydrophobic surface: 625.19  Hydrophilic surface: 27.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs02331644
NCID-ZINC01702295