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CHEMDIV-ZINC02928014

 MMsINC code: MMs00892828
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)NCCc1ccc(cc1)C
InChI:   InChI=1/C19H24N2O3S2/c1-15-6-8-16(9-7-15)10-11-20-19(22)17-4-2-12-21(14-17)26(23,24)18-5-3-13-25-18/h3,5-9,13,17H,2,4,10-12,14H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.04817  SlogP: 2.81609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546007  Sterimol/B1: 3.94779  Sterimol/B2: 4.25615  Sterimol/B3: 5.17319
  Sterimol/B4: 5.23196  Sterimol/L: 19.2409 
 
 Surface and Volume Properties
  Accessible surface: 658.198  Positive charged surface: 377.236  Negative charged surface: 280.962  Volume: 364.375
  Hydrophobic surface: 561.768  Hydrophilic surface: 96.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.