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AURORAFEINCHEMIE-ZINC04081096

 MMsINC code: MMs00466897
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S1C2N(C(C(=O)NC(CC)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C19H26N2O4S/c1-7-10(2)20-16(22)15-19(3,4)26-18-11-8-9-12(24-5)14(25-6)13(11)17(23)21(15)18/h8-10,15,18H,7H2,1-6H3,(H,20,22)/t10-,15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.35281  SlogP: 3.0624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858226  Sterimol/B1: 2.00752  Sterimol/B2: 3.99266  Sterimol/B3: 5.69082
  Sterimol/B4: 7.41009  Sterimol/L: 16.9963 
 
 Surface and Volume Properties
  Accessible surface: 619.435  Positive charged surface: 446.007  Negative charged surface: 173.429  Volume: 360.25
  Hydrophobic surface: 465.519  Hydrophilic surface: 153.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.