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NCID-ZINC01719570

 MMsINC code: MMs02344693
Type: Neutral
Formula: C15H13N3O3S
SMILES:   S=C(NNC(=O)c1ccccc1-c1ccccc1C(O)=O)N
InChI:   InChI=1/C15H13N3O3S/c16-15(22)18-17-13(19)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(20)21/h1-8H,(H,17,19)(H,20,21)(H3,16,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.353 g/mol  logS: -5.01199  SlogP: 1.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178307  Sterimol/B1: 2.46115  Sterimol/B2: 4.08695  Sterimol/B3: 4.66134
  Sterimol/B4: 9.23998  Sterimol/L: 12.9644 
 
 Surface and Volume Properties
  Accessible surface: 517.883  Positive charged surface: 269.381  Negative charged surface: 247.117  Volume: 276.625
  Hydrophobic surface: 275.538  Hydrophilic surface: 242.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02344694
NCID-ZINC01719570