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CHEMDIV-ZINC00423040

 MMsINC code: MMs00850198
Type: Neutral
Formula: C14H9ClN2O4S
SMILES:   Clc1ccc(N2C(=O)c3c(sc(C(O)=O)c3C)NC2=O)cc1
InChI:   InChI=1/C14H9ClN2O4S/c1-6-9-11(22-10(6)13(19)20)16-14(21)17(12(9)18)8-4-2-7(15)3-5-8/h2-5H,1H3,(H,16,21)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.755 g/mol  logS: -4.63786  SlogP: 3.60042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645356  Sterimol/B1: 1.969  Sterimol/B2: 3.61954  Sterimol/B3: 3.62594
  Sterimol/B4: 6.70861  Sterimol/L: 16.9208 
 
 Surface and Volume Properties
  Accessible surface: 507.909  Positive charged surface: 222.297  Negative charged surface: 285.612  Volume: 268
  Hydrophobic surface: 330.51  Hydrophilic surface: 177.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00850199
CHEMDIV-ZINC00423040