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IBS-ZINC05047419

 MMsINC code: MMs01917640
Type: Ionized
Formula: C17H10ClN3O5S-2
SMILES:   Clc1cc(ccc1C(=O)[O-])-c1oc(cc1)\C=C(\Sc1[nH]nc(n1)C)/C(=O)[O
-]
InChI:   InChI=1/C17H12ClN3O5S/c1-8-19-17(21-20-8)27-14(16(24)25)7-10-3-5-13(26-10)9-2-4-11(15(22)23)12(18)6-9/h2-7H,1H3,(H,22,23)(H,24,25)(H,19,20,21)/p-2/b14-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.802 g/mol  logS: -7.30526  SlogP: 1.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152384  Sterimol/B1: 2.29042  Sterimol/B2: 2.70221  Sterimol/B3: 6.72864
  Sterimol/B4: 7.88883  Sterimol/L: 14.7392 
 
 Surface and Volume Properties
  Accessible surface: 619.955  Positive charged surface: 249.639  Negative charged surface: 370.316  Volume: 329
  Hydrophobic surface: 376.875  Hydrophilic surface: 243.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs01917639
IBS-ZINC05047419