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AURORAFEINCHEMIE-ZINC03881749

 MMsINC code: MMs00457577
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H24N2O5S/c1-13-4-6-15(7-5-13)26(24,25)19-11-8-14(9-12-19)17(21)20-10-2-3-16(20)18(22)23/h4-7,14,16H,2-3,8-12H2,1H3,(H,22,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -2.69602  SlogP: 1.47132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130422  Sterimol/B1: 2.58855  Sterimol/B2: 3.75163  Sterimol/B3: 4.35763
  Sterimol/B4: 8.20834  Sterimol/L: 15.2038 
 
 Surface and Volume Properties
  Accessible surface: 600.857  Positive charged surface: 386.485  Negative charged surface: 214.372  Volume: 345.5
  Hydrophobic surface: 440.612  Hydrophilic surface: 160.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00457578
AURORAFEINCHEMIE-ZINC03881749