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PUBCHEM-ZINC00574019

 MMsINC code: MMs02707625
Type: Ionized
Formula: C12H12N3O3S2-
SMILES:   s1c(C(=O)C)c(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)C
InChI:   InChI=1/C12H13N3O3S2/c1-7-11(8(2)16)19-12(14-7)15-9-3-5-10(6-4-9)20(13,17)18/h3-6H,1-2H3,(H3,13,14,15,16,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -3.50615  SlogP: 2.36932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186646  Sterimol/B1: 2.09971  Sterimol/B2: 2.72595  Sterimol/B3: 3.45122
  Sterimol/B4: 6.84033  Sterimol/L: 16.65 
 
 Surface and Volume Properties
  Accessible surface: 516.436  Positive charged surface: 241.551  Negative charged surface: 274.884  Volume: 258.875
  Hydrophobic surface: 343.897  Hydrophilic surface: 172.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02707624
PUBCHEM-ZINC00574019