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IFLAB-ZINC05255219

 MMsINC code: MMs02085270
Type: Neutral
Formula: C15H20N2O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C15H20N2O5S/c1-4-11(18)16-13-12(14(19)22-5-2)9-6-7-17(15(20)21-3)8-10(9)23-13/h4-8H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.4 g/mol  logS: -2.9238  SlogP: 2.66417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951861  Sterimol/B1: 2.11517  Sterimol/B2: 3.3986  Sterimol/B3: 4.45881
  Sterimol/B4: 10.4536  Sterimol/L: 16.255 
 
 Surface and Volume Properties
  Accessible surface: 602.601  Positive charged surface: 438.673  Negative charged surface: 163.928  Volume: 308.125
  Hydrophobic surface: 450.002  Hydrophilic surface: 152.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.