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FDA-ZINC03644825

 MMsINC code: MMs01725851
Type: Neutral
Formula: C14H18Cl2N2O6S
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)C)cc1)COC(=O)CN
InChI:   InChI=1/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.278 g/mol  logS: -2.97998  SlogP: 0.4293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645134  Sterimol/B1: 3.37178  Sterimol/B2: 3.4425  Sterimol/B3: 4.21713
  Sterimol/B4: 7.15944  Sterimol/L: 18.326 
 
 Surface and Volume Properties
  Accessible surface: 609.917  Positive charged surface: 309.427  Negative charged surface: 300.491  Volume: 335.125
  Hydrophobic surface: 267.046  Hydrophilic surface: 342.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01725852
FDA-ZINC03644825