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IFLAB-ZINC05145516

 MMsINC code: MMs02071667
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H20N2O3S/c1-10-11(2)23-16(14(10)17(21)22-5)18-15(20)12-6-8-13(9-7-12)19(3)4/h6-9H,1-5H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=109.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.10288  SlogP: 3.46984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143145  Sterimol/B1: 2.96307  Sterimol/B2: 3.18478  Sterimol/B3: 5.45003
  Sterimol/B4: 5.55222  Sterimol/L: 17.027 
 
 Surface and Volume Properties
  Accessible surface: 595.757  Positive charged surface: 396.14  Negative charged surface: 199.618  Volume: 317
  Hydrophobic surface: 528.153  Hydrophilic surface: 67.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.