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NCID-ZINC01642138

 MMsINC code: MMs02284038
Type: Neutral
Formula: C16H14N2O5S2
SMILES:   S1CC(=O)N(NS(=O)(=O)c2cc(ccc2)C(O)=O)C1c1ccccc1
InChI:   InChI=1/C16H14N2O5S2/c19-14-10-24-15(11-5-2-1-3-6-11)18(14)17-25(22,23)13-8-4-7-12(9-13)16(20)21/h1-9,15,17H,10H2,(H,20,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -4.44275  SlogP: 1.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115068  Sterimol/B1: 3.71016  Sterimol/B2: 4.40072  Sterimol/B3: 4.79706
  Sterimol/B4: 5.15966  Sterimol/L: 15.53 
 
 Surface and Volume Properties
  Accessible surface: 556.613  Positive charged surface: 270.337  Negative charged surface: 286.276  Volume: 313.625
  Hydrophobic surface: 334.898  Hydrophilic surface: 221.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02284039
NCID-ZINC01642138