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IBS-ZINC06764326

 MMsINC code: MMs01971684
Type: Ionized
Formula: C16H21N2O5S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)C(=O)NC(CC)C
InChI:   InChI=1/C16H22N2O5S/c1-5-8(2)17-12(19)13(20)18-14-11(15(21)22)9-6-16(3,4)23-7-10(9)24-14/h8H,5-7H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.419 g/mol  logS: -3.918  SlogP: 1.08247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522154  Sterimol/B1: 2.16222  Sterimol/B2: 3.42001  Sterimol/B3: 5.53316
  Sterimol/B4: 5.93726  Sterimol/L: 18.0749 
 
 Surface and Volume Properties
  Accessible surface: 593.994  Positive charged surface: 376.361  Negative charged surface: 217.633  Volume: 319.125
  Hydrophobic surface: 354.441  Hydrophilic surface: 239.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01971683
IBS-ZINC06764326