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IBS-ZINC06757715

 MMsINC code: MMs01968532
Type: Neutral
Formula: C16H22N2O4S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCC(C)C
InChI:   InChI=1/C16H22N2O4S/c1-9(2)8-17-13(19)14(20)18-15-12(16(21)22-3)10-6-4-5-7-11(10)23-15/h9H,4-8H2,1-3H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=69.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -3.92584  SlogP: 2.12414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279523  Sterimol/B1: 2.67697  Sterimol/B2: 3.82757  Sterimol/B3: 5.0128
  Sterimol/B4: 6.13365  Sterimol/L: 18.0861 
 
 Surface and Volume Properties
  Accessible surface: 609.608  Positive charged surface: 431.153  Negative charged surface: 178.456  Volume: 315.25
  Hydrophobic surface: 450.277  Hydrophilic surface: 159.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.