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IFLAB-ZINC04223547

 MMsINC code: MMs02028205
Type: Ionized
Formula: C20H25N2O3S+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H24N2O3S/c1-13(2)22-10-9-15-16(12-22)26-19(18(15)20(24)25-3)21-17(23)11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,23)/p+1

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Potential Energy
Epot(MMFF94)=61.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.497 g/mol  logS: -4.60135  SlogP: 2.33164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517975  Sterimol/B1: 2.26254  Sterimol/B2: 2.46171  Sterimol/B3: 5.21737
  Sterimol/B4: 9.76244  Sterimol/L: 18.0155 
 
 Surface and Volume Properties
  Accessible surface: 653.72  Positive charged surface: 454.23  Negative charged surface: 199.49  Volume: 363.125
  Hydrophobic surface: 541.455  Hydrophilic surface: 112.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02028204
IFLAB-ZINC04223547