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AURORAFEINCHEMIE-ZINC04074044

 MMsINC code: MMs00466799
Type: Neutral
Formula: C19H24N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C19H24N2O4S/c1-24-14-9-8-12-15(16(14)25-2)18(23)21-13(10-26-19(12)21)17(22)20-11-6-4-3-5-7-11/h8-9,11,13,19H,3-7,10H2,1-2H3,(H,20,22)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -4.31334  SlogP: 2.818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495792  Sterimol/B1: 2.41123  Sterimol/B2: 4.81651  Sterimol/B3: 4.90907
  Sterimol/B4: 6.01107  Sterimol/L: 18.2166 
 
 Surface and Volume Properties
  Accessible surface: 623.454  Positive charged surface: 473.001  Negative charged surface: 150.453  Volume: 351.125
  Hydrophobic surface: 518.274  Hydrophilic surface: 105.18
 
 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.