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CHEMBRIDGE-ZINC01793550

 MMsINC code: MMs00697856
Type: Ionized
Formula: C11H18NO3S-
SMILES:   S(CCC(=O)N1C(CCCC1C)C(=O)[O-])C
InChI:   InChI=1/C11H19NO3S/c1-8-4-3-5-9(11(14)15)12(8)10(13)6-7-16-2/h8-9H,3-7H2,1-2H3,(H,14,15)/p-1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -1.86857  SlogP: 0.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1479  Sterimol/B1: 1.99069  Sterimol/B2: 3.82515  Sterimol/B3: 4.41415
  Sterimol/B4: 7.65843  Sterimol/L: 13.1827 
 
 Surface and Volume Properties
  Accessible surface: 458.75  Positive charged surface: 285.027  Negative charged surface: 173.723  Volume: 234
  Hydrophobic surface: 306.22  Hydrophilic surface: 152.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00697855
CHEMBRIDGE-ZINC01793550