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IBS-ZINC05557210

 MMsINC code: MMs01955760
Type: Ionized
Formula: C17H11N2O4S3-
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2cc(ccc2)C(=O)[O-])C1=S
InChI:   InChI=1/C17H12N2O4S3/c20-14(18-11-4-1-3-10(7-11)16(22)23)9-19-15(21)13(26-17(19)24)8-12-5-2-6-25-12/h1-8H,9H2,(H,18,20)(H,22,23)/p-1/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -6.2709  SlogP: 1.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120029  Sterimol/B1: 2.83915  Sterimol/B2: 4.09914  Sterimol/B3: 6.50049
  Sterimol/B4: 8.1104  Sterimol/L: 16.0623 
 
 Surface and Volume Properties
  Accessible surface: 624.103  Positive charged surface: 232.456  Negative charged surface: 391.647  Volume: 335.375
  Hydrophobic surface: 360.604  Hydrophilic surface: 263.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01955759
IBS-ZINC05557210