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PUBCHEM-ZINC02771463

 MMsINC code: MMs02921551
Type: Neutral
Formula: C15H12N4O4S2
SMILES:   S(=O)(=O)(N)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1
InChI:   InChI=1/C15H12N4O4S2/c16-25(22,23)11-5-3-9(4-6-11)19-7-1-2-10(19)8-12-13(20)17-15(24)18-14(12)21/h1-8H,(H2,16,22,23)(H2,17,18,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.417 g/mol  logS: -4.605  SlogP: 0.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212393  Sterimol/B1: 2.35923  Sterimol/B2: 3.80732  Sterimol/B3: 4.37427
  Sterimol/B4: 10.4342  Sterimol/L: 13.3656 
 
 Surface and Volume Properties
  Accessible surface: 550.879  Positive charged surface: 261.973  Negative charged surface: 288.906  Volume: 303.125
  Hydrophobic surface: 219.065  Hydrophilic surface: 331.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02921552
PUBCHEM-ZINC02771463