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CHEMBRIDGE-ZINC04616144

 MMsINC code: MMs00773426
Type: Ionized
Formula: C18H9ClNO5S-
SMILES:   Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C\1/SC(=O)N(CC#C)C/1=O
InChI:   InChI=1/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-12(17(22)23)13(19)8-10/h1,3-6,8-9H,7H2,(H,22,23)/p-1/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.791 g/mol  logS: -7.01421  SlogP: 2.63301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741718  Sterimol/B1: 2.40625  Sterimol/B2: 3.26374  Sterimol/B3: 6.00535
  Sterimol/B4: 8.04639  Sterimol/L: 15.9383 
 
 Surface and Volume Properties
  Accessible surface: 604.828  Positive charged surface: 216.627  Negative charged surface: 388.202  Volume: 323.875
  Hydrophobic surface: 386.763  Hydrophilic surface: 218.065
 
 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:


MMs00773425
CHEMBRIDGE-ZINC04616144