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CHEMDIV-ZINC00090758

 MMsINC code: MMs00831983
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1cc(nc1Nc1ccc(cc1)C(O)=O)-c1ccc(O)cc1O
InChI:   InChI=1/C16H12N2O4S/c19-11-5-6-12(14(20)7-11)13-8-23-16(18-13)17-10-3-1-9(2-4-10)15(21)22/h1-8,19-20H,(H,17,18)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.11725  SlogP: 3.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126363  Sterimol/B1: 2.31141  Sterimol/B2: 2.8657  Sterimol/B3: 3.14165
  Sterimol/B4: 5.24721  Sterimol/L: 18.4497 
 
 Surface and Volume Properties
  Accessible surface: 548.668  Positive charged surface: 301.412  Negative charged surface: 247.255  Volume: 283
  Hydrophobic surface: 327.236  Hydrophilic surface: 221.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00831984
CHEMDIV-ZINC00090758