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NCID-ZINC01559209

 MMsINC code: MMs02222024
Type: Neutral
Formula: C11H15ClNO4PS
SMILES:   ClCCSCCC(=O)Nc1ccc(P(O)(O)=O)cc1
InChI:   InChI=1/C11H15ClNO4PS/c12-6-8-19-7-5-11(14)13-9-1-3-10(4-2-9)18(15,16)17/h1-4H,5-8H2,(H,13,14)(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=-2.82287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.737 g/mol  logS: -2.58605  SlogP: 0.72  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233135  Sterimol/B1: 2.64093  Sterimol/B2: 3.5958  Sterimol/B3: 3.60839
  Sterimol/B4: 4.54846  Sterimol/L: 19.4981 
 
 Surface and Volume Properties
  Accessible surface: 561.21  Positive charged surface: 298.119  Negative charged surface: 263.092  Volume: 269.875
  Hydrophobic surface: 279.235  Hydrophilic surface: 281.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.