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AURORAFEINCHEMIE-ZINC04047299

 MMsINC code: MMs00464739
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NC(C(C)C)C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H28N2O5S/c1-13(2)17(19(23)26-4)20-18(22)16-7-5-6-12-21(16)27(24,25)15-10-8-14(3)9-11-15/h8-11,13,16-17H,5-7,12H2,1-4H3,(H,20,22)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.838  SlogP: 1.85202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194955  Sterimol/B1: 2.3902  Sterimol/B2: 4.35585  Sterimol/B3: 5.42404
  Sterimol/B4: 9.44638  Sterimol/L: 15.5678 
 
 Surface and Volume Properties
  Accessible surface: 628.041  Positive charged surface: 434.503  Negative charged surface: 193.537  Volume: 366.5
  Hydrophobic surface: 509.751  Hydrophilic surface: 118.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.