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AURORAFEINCHEMIE-ZINC04081095

 MMsINC code: MMs00466896
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.711 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: 0.0703951  Sterimol/B1: 2.57103  Sterimol/B2: 4.39048  Sterimol/B3: 4.9337
  Sterimol/B4: 5.82332  Sterimol/L: 18.0354 
 
 Surface and Volume Properties
  Accessible surface: 624.498  Positive charged surface: 444.018  Negative charged surface: 180.48  Volume: 361.5
  Hydrophobic surface: 462.329  Hydrophilic surface: 162.169
 
 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.