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IFLAB-ZINC04291568

 MMsINC code: MMs02036421
Type: Ionized
Formula: C13H9N2O5S3-
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(CCS(=O)(=O)[O-])C1=S
InChI:   InChI=1/C13H10N2O5S3/c16-11-9(7-3-1-2-4-8(7)14-11)10-12(17)15(13(21)22-10)5-6-23(18,19)20/h1-4H,5-6H2,(H,14,16)(H,18,19,20)/p-1/b10-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.422 g/mol  logS: -4.69054  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374292  Sterimol/B1: 2.53348  Sterimol/B2: 2.85057  Sterimol/B3: 3.71606
  Sterimol/B4: 8.10434  Sterimol/L: 14.8822 
 
 Surface and Volume Properties
  Accessible surface: 527.826  Positive charged surface: 199.689  Negative charged surface: 328.136  Volume: 281
  Hydrophobic surface: 215.58  Hydrophilic surface: 312.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02036420
IFLAB-ZINC04291568