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ENAMINE-ZINC02732585

 MMsINC code: MMs01287035
Type: Ionized
Formula: C11H12Cl2NO4S-
SMILES:   ClCCN(S(=O)(=O)c1ccc(cc1)C(=O)[O-])CCCl
InChI:   InChI=1/C11H13Cl2NO4S/c12-5-7-14(8-6-13)19(17,18)10-3-1-9(2-4-10)11(15)16/h1-4H,5-8H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.192 g/mol  logS: -3.05885  SlogP: 0.5184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156446  Sterimol/B1: 3.95334  Sterimol/B2: 4.02329  Sterimol/B3: 4.91981
  Sterimol/B4: 5.89156  Sterimol/L: 12.8537 
 
 Surface and Volume Properties
  Accessible surface: 493.905  Positive charged surface: 179.207  Negative charged surface: 314.698  Volume: 261
  Hydrophobic surface: 204.125  Hydrophilic surface: 289.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01287034
ENAMINE-ZINC02732585