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NCID-ZINC05478982

 MMsINC code: MMs02465024
Type: Tautomer
Formula: C19H24Cl2N2O6S2
SMILES:   Clc1cc(ccc1Cl)C(SCC(N)C(O)=O)\C(=C(\O)/C)\C(=O)CCSCC(N)C(O)=
O
InChI:   InChI=1/C19H24Cl2N2O6S2/c1-9(24)16(15(25)4-5-30-7-13(22)18(26)27)17(31-8-14(23)19(28)29)10-2-3-11(20)12(21)6-10/h2-3,6,13-14,17,24H,4-5,7-8,22-23H2,1H3,(H,26,27)(H,28,29)/b16-9-/t13-,14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.447 g/mol  logS: -4.5953  SlogP: 3.2114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22377  Sterimol/B1: 2.36623  Sterimol/B2: 2.49701  Sterimol/B3: 9.75818
  Sterimol/B4: 10.3209  Sterimol/L: 16.5799 
 
 Surface and Volume Properties
  Accessible surface: 762.331  Positive charged surface: 392.718  Negative charged surface: 369.613  Volume: 425.5
  Hydrophobic surface: 388.859  Hydrophilic surface: 373.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02465022
NCID-ZINC05478982