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FDA-ZINC02506688

 MMsINC code: MMs01725811
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)=108.66 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: 0.0916492  Sterimol/B1: 2.43567  Sterimol/B2: 4.88929  Sterimol/B3: 5.4471
  Sterimol/B4: 5.73984  Sterimol/L: 17.0817 
 
 Surface and Volume Properties
  Accessible surface: 620.968  Positive charged surface: 302.466  Negative charged surface: 318.502  Volume: 334.125
  Hydrophobic surface: 281.86  Hydrophilic surface: 339.108
 
 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


MMs01725812
FDA-ZINC02506688