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IBS-ZINC06754736

 MMsINC code: MMs01967465
Type: Neutral
Formula: C20H24N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)NCCc1ccccc1
InChI:   InChI=1/C20H24N2O4S/c1-20(2)11-14-15(12-26-20)27-17(16(14)18(23)25-3)22-19(24)21-10-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H2,21,22,24)

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Potential Energy
Epot(MMFF94)=82.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.71171  SlogP: 4.01654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382657  Sterimol/B1: 3.17319  Sterimol/B2: 4.08308  Sterimol/B3: 4.21529
  Sterimol/B4: 7.15699  Sterimol/L: 20.2101 
 
 Surface and Volume Properties
  Accessible surface: 681.251  Positive charged surface: 450.085  Negative charged surface: 231.166  Volume: 366.75
  Hydrophobic surface: 528.698  Hydrophilic surface: 152.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.