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AURORAFEINCHEMIE-ZINC03425796

 MMsINC code: MMs00456258
Type: Neutral
Formula: C18H26N2O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)C(O)=O)C
InChI:   InChI=1/C18H26N2O4S/c1-11(2)15(17(22)19-14(18(23)24)8-9-25-4)20-16(21)13-7-5-6-12(3)10-13/h5-7,10-11,14-15H,8-9H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.09774  SlogP: 2.07192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110452  Sterimol/B1: 3.97596  Sterimol/B2: 4.5471  Sterimol/B3: 5.30145
  Sterimol/B4: 7.43022  Sterimol/L: 17.092 
 
 Surface and Volume Properties
  Accessible surface: 655.062  Positive charged surface: 396.004  Negative charged surface: 259.058  Volume: 356.125
  Hydrophobic surface: 451.04  Hydrophilic surface: 204.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00456259
AURORAFEINCHEMIE-ZINC03425796