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PUBCHEM-ZINC06563314

 MMsINC code: MMs03797303
Type: Neutral
Formula: C19H21ClN2O3S
SMILES:   Clc1cccc(Oc2ccc(S(=O)(=O)NCCC(C)(C)C)cc2)c1C#N
InChI:   InChI=1/C19H21ClN2O3S/c1-19(2,3)11-12-22-26(23,24)15-9-7-14(8-10-15)25-18-6-4-5-17(20)16(18)13-21/h4-10,22H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.907 g/mol  logS: -6.16543  SlogP: 4.71848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491077  Sterimol/B1: 1.969  Sterimol/B2: 4.86261  Sterimol/B3: 5.45793
  Sterimol/B4: 6.11082  Sterimol/L: 18.9372 
 
 Surface and Volume Properties
  Accessible surface: 654.333  Positive charged surface: 331.767  Negative charged surface: 322.566  Volume: 355.375
  Hydrophobic surface: 448.806  Hydrophilic surface: 205.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.