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CHEMDIV-ZINC06809611

 MMsINC code: MMs01037260
Type: Neutral
Formula: C21H27ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N(Cc2ccccc2)CC)cc1
InChI:   InChI=1/C21H27ClN2O2S/c1-2-24(16-17-8-4-3-5-9-17)21-11-7-6-10-20(21)23-27(25,26)19-14-12-18(22)13-15-19/h3-5,8-9,12-15,20-21,23H,2,6-7,10-11,16H2,1H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.978 g/mol  logS: -4.90607  SlogP: 4.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274811  Sterimol/B1: 2.00394  Sterimol/B2: 5.98778  Sterimol/B3: 6.15756
  Sterimol/B4: 8.13329  Sterimol/L: 13.5251 
 
 Surface and Volume Properties
  Accessible surface: 587.5  Positive charged surface: 309.012  Negative charged surface: 278.488  Volume: 379
  Hydrophobic surface: 503.359  Hydrophilic surface: 84.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01037261
CHEMDIV-ZINC06809611