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PUBCHEM-ZINC06731662

 MMsINC code: MMs03849000
Type: Ionized
Formula: C19H13ClNO7S-
SMILES:   Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C\1/SC(=O)N(C(C(OC)=O)C)C/
1=O
InChI:   InChI=1/C19H14ClNO7S/c1-9(18(25)27-2)21-16(22)15(29-19(21)26)8-11-4-6-14(28-11)10-3-5-12(17(23)24)13(20)7-10/h3-9H,1-2H3,(H,23,24)/p-1/b15-8+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.832 g/mol  logS: -6.83094  SlogP: 2.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561301  Sterimol/B1: 2.19246  Sterimol/B2: 5.25339  Sterimol/B3: 6.22121
  Sterimol/B4: 6.39002  Sterimol/L: 16.1366 
 
 Surface and Volume Properties
  Accessible surface: 650.422  Positive charged surface: 301.068  Negative charged surface: 349.354  Volume: 357.25
  Hydrophobic surface: 422.183  Hydrophilic surface: 228.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03848999
PUBCHEM-ZINC06731662