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ENAMINE-ZINC06881218

 MMsINC code: MMs01709429
Type: Ionized
Formula: C12H13N4O3S2-
SMILES:   S1C=CN(CC(=O)NCc2ccc(S(=O)([O-])=[NH])cc2)C1=N
InChI:   InChI=1/C12H14N4O3S2/c13-12-16(5-6-20-12)8-11(17)15-7-9-1-3-10(4-2-9)21(14,18)19/h1-6,13H,7-8H2,(H3,14,15,17,18,19)/p-1/b13-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.393 g/mol  logS: -2.68964  SlogP: 0.99557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667953  Sterimol/B1: 2.76187  Sterimol/B2: 2.8473  Sterimol/B3: 4.99288
  Sterimol/B4: 5.28448  Sterimol/L: 17.1519 
 
 Surface and Volume Properties
  Accessible surface: 528.668  Positive charged surface: 242.304  Negative charged surface: 286.364  Volume: 271.25
  Hydrophobic surface: 283.276  Hydrophilic surface: 245.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01709428
ENAMINE-ZINC06881218