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PUBCHEM-ZINC02187299

 MMsINC code: MMs02883294
Type: Neutral
Formula: C23H22BrNOS
SMILES:   Brc1cc2c(SCc3c(cccc3)C2Oc2ccccc2CN(C)C)cc1
InChI:   InChI=1/C23H22BrNOS/c1-25(2)14-16-7-4-6-10-21(16)26-23-19-9-5-3-8-17(19)15-27-22-12-11-18(24)13-20(22)23/h3-13,23H,14-15H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.405 g/mol  logS: -7.0767  SlogP: 6.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.413558  Sterimol/B1: 2.15595  Sterimol/B2: 6.06984  Sterimol/B3: 8.04366
  Sterimol/B4: 8.64251  Sterimol/L: 12.0359 
 
 Surface and Volume Properties
  Accessible surface: 621.492  Positive charged surface: 345.83  Negative charged surface: 275.662  Volume: 385.625
  Hydrophobic surface: 570.289  Hydrophilic surface: 51.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02883295
PUBCHEM-ZINC02187299