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ENAMINE-ZINC03278061

 MMsINC code: MMs01346361
Type: Neutral
Formula: C12H12Cl2NO3S-
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CCSC)C(=O)[O-]
InChI:   InChI=1/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.204 g/mol  logS: -4.44953  SlogP: 1.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13927  Sterimol/B1: 2.10341  Sterimol/B2: 3.97017  Sterimol/B3: 4.96263
  Sterimol/B4: 8.50218  Sterimol/L: 14.4625 
 
 Surface and Volume Properties
  Accessible surface: 525.608  Positive charged surface: 200.757  Negative charged surface: 324.852  Volume: 266.125
  Hydrophobic surface: 375.747  Hydrophilic surface: 149.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01346362
ENAMINE-ZINC03278061