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PEPTECH-ZINC04241524

 MMsINC code: MMs02617318
Type: Neutral
Formula: C14H20N2O4S
SMILES:   s1cc(nc1)CC1CC(N(C1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-9(5-11(16)12(17)18)4-10-7-21-8-15-10/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=48.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -1.99027  SlogP: 2.39577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107693  Sterimol/B1: 2.33123  Sterimol/B2: 4.89307  Sterimol/B3: 5.63096
  Sterimol/B4: 6.3027  Sterimol/L: 13.7256 
 
 Surface and Volume Properties
  Accessible surface: 548.003  Positive charged surface: 359.387  Negative charged surface: 188.616  Volume: 288
  Hydrophobic surface: 367.02  Hydrophilic surface: 180.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02617319
PEPTECH-ZINC04241524