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PUBCHEM-ZINC02774867

 MMsINC code: MMs02922176
Type: Neutral
Formula: C17H23NO2S2
SMILES:   s1cccc1S(=O)(=O)NC(CC)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C17H23NO2S2/c1-4-13(3)14-8-10-15(11-9-14)16(5-2)18-22(19,20)17-7-6-12-21-17/h6-13,16,18H,4-5H2,1-3H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -5.50433  SlogP: 4.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122638  Sterimol/B1: 3.43619  Sterimol/B2: 3.86122  Sterimol/B3: 4.11578
  Sterimol/B4: 7.27714  Sterimol/L: 13.7879 
 
 Surface and Volume Properties
  Accessible surface: 552.799  Positive charged surface: 329.093  Negative charged surface: 223.706  Volume: 327
  Hydrophobic surface: 419.543  Hydrophilic surface: 133.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.