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ENAMINE-ZINC02654612

 MMsINC code: MMs01277889
Type: Neutral
Formula: C13H10N4O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc2n(O)nnc2cc1
InChI:   InChI=1/C13H10N4O5S/c18-13(19)8-2-1-3-9(6-8)15-23(21,22)10-4-5-11-12(7-10)17(20)16-14-11/h1-7,15,20H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.312 g/mol  logS: -2.40236  SlogP: 1.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236134  Sterimol/B1: 3.64276  Sterimol/B2: 3.90606  Sterimol/B3: 4.97913
  Sterimol/B4: 6.14968  Sterimol/L: 12.7485 
 
 Surface and Volume Properties
  Accessible surface: 514.307  Positive charged surface: 234.011  Negative charged surface: 280.296  Volume: 263
  Hydrophobic surface: 206.428  Hydrophilic surface: 307.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01277890
ENAMINE-ZINC02654612