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SPECS-ZINC04419831

 MMsINC code: MMs03938630
Type: Neutral
Formula: C11H21NO7S
SMILES:   S1CC(N(C(=O)C)C1C(O)C(O)C(O)C(O)CO)CO
InChI:   InChI=1/C11H21NO7S/c1-5(15)12-6(2-13)4-20-11(12)10(19)9(18)8(17)7(16)3-14/h6-11,13-14,16-19H,2-4H2,1H3/t6-,7-,8+,9+,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.355 g/mol  logS: 0.52931  SlogP: -3.2954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115323  Sterimol/B1: 2.09388  Sterimol/B2: 3.38644  Sterimol/B3: 4.29794
  Sterimol/B4: 6.3292  Sterimol/L: 14.5931 
 
 Surface and Volume Properties
  Accessible surface: 501.29  Positive charged surface: 361.661  Negative charged surface: 139.63  Volume: 264.625
  Hydrophobic surface: 238.168  Hydrophilic surface: 263.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.