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NCID-ZINC01761443

 MMsINC code: MMs02367508
Type: Neutral
Formula: C14H24N2O4S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(C(C)C)C(OCC)=O
InChI:   InChI=1/C14H24N2O4S/c1-6-20-13(19)11(9(2)3)15-12(18)10-7-21-14(4,5)16(10)8-17/h8-11H,6-7H2,1-5H3,(H,15,18)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.422 g/mol  logS: -3.0432  SlogP: 1.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817603  Sterimol/B1: 2.44815  Sterimol/B2: 3.51689  Sterimol/B3: 3.58762
  Sterimol/B4: 7.39055  Sterimol/L: 14.8891 
 
 Surface and Volume Properties
  Accessible surface: 535.304  Positive charged surface: 357.422  Negative charged surface: 177.882  Volume: 303
  Hydrophobic surface: 335.124  Hydrophilic surface: 200.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.