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IBS-ZINC06719927

 MMsINC code: MMs01967116
Type: Ionized
Formula: C15H19N2O4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)N1CCCC1
InChI:   InChI=1/C15H20N2O4S/c1-15(2)7-9-10(8-21-15)22-12(11(9)13(18)19)16-14(20)17-5-3-4-6-17/h3-8H2,1-2H3,(H,16,20)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=26.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -3.17685  SlogP: 1.85697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371219  Sterimol/B1: 2.55703  Sterimol/B2: 4.06141  Sterimol/B3: 4.11966
  Sterimol/B4: 4.90659  Sterimol/L: 16.8264 
 
 Surface and Volume Properties
  Accessible surface: 534.166  Positive charged surface: 366.922  Negative charged surface: 167.244  Volume: 289.625
  Hydrophobic surface: 374.153  Hydrophilic surface: 160.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01967115
IBS-ZINC06719927