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PUBCHEM-ZINC04672234

 MMsINC code: MMs03151502
Type: Neutral
Formula: C18H28N2O3S
SMILES:   S(=O)(=O)(NCCC(=O)NC1CCCC(C)C1C)c1ccc(cc1)C
InChI:   InChI=1/C18H28N2O3S/c1-13-7-9-16(10-8-13)24(22,23)19-12-11-18(21)20-17-6-4-5-14(2)15(17)3/h7-10,14-15,17,19H,4-6,11-12H2,1-3H3,(H,20,21)/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -3.9394  SlogP: 2.60432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644474  Sterimol/B1: 2.18907  Sterimol/B2: 3.66678  Sterimol/B3: 3.79921
  Sterimol/B4: 7.58801  Sterimol/L: 18.1385 
 
 Surface and Volume Properties
  Accessible surface: 626.382  Positive charged surface: 397.813  Negative charged surface: 228.569  Volume: 345.5
  Hydrophobic surface: 481.581  Hydrophilic surface: 144.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.