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CHEMDIV-ZINC03051313

 MMsINC code: MMs00908513
Type: Neutral
Formula: C24H38N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NC1CCC(CC1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C24H38N2O3S/c1-16-5-11-22(12-6-16)26-24(27)21-9-7-20(8-10-21)15-25-30(28,29)23-18(3)13-17(2)14-19(23)4/h13-14,16,20-22,25H,5-12,15H2,1-4H3,(H,26,27)/t16-,20-,21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.645 g/mol  logS: -4.96538  SlogP: 4.39146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828235  Sterimol/B1: 2.32755  Sterimol/B2: 3.45953  Sterimol/B3: 6.97974
  Sterimol/B4: 7.56912  Sterimol/L: 18.5826 
 
 Surface and Volume Properties
  Accessible surface: 726.057  Positive charged surface: 498.705  Negative charged surface: 227.352  Volume: 433.875
  Hydrophobic surface: 619.407  Hydrophilic surface: 106.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.