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IBS-ZINC04825367

 MMsINC code: MMs01899028
Type: Ionized
Formula: C17H18NO3S-
SMILES:   s1cc(-c2ccc(cc2C)C)c(C(=O)[O-])c1NC(=O)C(C)C
InChI:   InChI=1/C17H19NO3S/c1-9(2)15(19)18-16-14(17(20)21)13(8-22-16)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3,(H,18,19)(H,20,21)/p-1

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Potential Energy
Epot(MMFF94)=40.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.401 g/mol  logS: -5.56695  SlogP: 2.98994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661305  Sterimol/B1: 3.332  Sterimol/B2: 3.76046  Sterimol/B3: 4.5248
  Sterimol/B4: 4.87114  Sterimol/L: 17.1972 
 
 Surface and Volume Properties
  Accessible surface: 549.929  Positive charged surface: 315.35  Negative charged surface: 234.579  Volume: 300.375
  Hydrophobic surface: 421.185  Hydrophilic surface: 128.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01899027
IBS-ZINC04825367