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CHEMDIV-ZINC01926301

 MMsINC code: MMs00869543
Type: Ionized
Formula: C15H12N3O5S-
SMILES:   S(=O)(=O)(N(C)c1ccccc1C(=O)[O-])c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C15H13N3O5S/c1-18(13-5-3-2-4-10(13)14(19)20)24(22,23)9-6-7-11-12(8-9)17-15(21)16-11/h2-8H,1H3,(H,19,20)(H2,16,17,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -3.57382  SlogP: 0.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139629  Sterimol/B1: 2.24444  Sterimol/B2: 2.53431  Sterimol/B3: 5.50876
  Sterimol/B4: 7.20085  Sterimol/L: 14.8015 
 
 Surface and Volume Properties
  Accessible surface: 514.26  Positive charged surface: 272.711  Negative charged surface: 241.549  Volume: 286.75
  Hydrophobic surface: 267.027  Hydrophilic surface: 247.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00869542
CHEMDIV-ZINC01926301