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IFLAB-ZINC00469517

 MMsINC code: MMs01978991
Type: Neutral
Formula: C13H11N3O4S2
SMILES:   s1ccnc1NC(=O)CCN1S(=O)(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H11N3O4S2/c17-11(15-13-14-6-8-21-13)5-7-16-12(18)9-3-1-2-4-10(9)22(16,19)20/h1-4,6,8H,5,7H2,(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.38 g/mol  logS: -3.17619  SlogP: 1.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040767  Sterimol/B1: 2.84923  Sterimol/B2: 2.87685  Sterimol/B3: 3.49637
  Sterimol/B4: 5.47938  Sterimol/L: 17.8938 
 
 Surface and Volume Properties
  Accessible surface: 537.254  Positive charged surface: 274.734  Negative charged surface: 262.52  Volume: 270
  Hydrophobic surface: 358.849  Hydrophilic surface: 178.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.