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IFLAB-ZINC04086935

 MMsINC code: MMs02014709
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C(OC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C21H26N2O3S/c1-21(2,3)20(25)22-18-17(19(24)26-4)15-10-11-23(13-16(15)27-18)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=99.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.52252  SlogP: 4.61037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811974  Sterimol/B1: 2.14055  Sterimol/B2: 3.62437  Sterimol/B3: 4.47232
  Sterimol/B4: 9.70006  Sterimol/L: 16.5256 
 
 Surface and Volume Properties
  Accessible surface: 666.961  Positive charged surface: 441.109  Negative charged surface: 225.853  Volume: 374.75
  Hydrophobic surface: 554.652  Hydrophilic surface: 112.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02014710
IFLAB-ZINC04086935