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CHEMSTAR-ZINC04545362

 MMsINC code: MMs01116771
Type: Neutral
Formula: C18H33ClN2O5S
SMILES:   ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1OC(SC)C(O)C(O)C1O)C
InChI:   InChI=1/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11+,12-,13+,14-,15-,16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.99 g/mol  logS: -3.09455  SlogP: 0.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627496  Sterimol/B1: 3.10547  Sterimol/B2: 3.54216  Sterimol/B3: 4.7536
  Sterimol/B4: 6.68333  Sterimol/L: 18.796 
 
 Surface and Volume Properties
  Accessible surface: 672.096  Positive charged surface: 481.37  Negative charged surface: 190.726  Volume: 392.625
  Hydrophobic surface: 422.808  Hydrophilic surface: 249.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs01116772
CHEMSTAR-ZINC04545362