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PUBCHEM-ZINC00562938

 MMsINC code: MMs02704155
Type: Ionized
Formula: C11H12N3O2S2-
SMILES:   s1c(C)c(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)C
InChI:   InChI=1/C11H12N3O2S2/c1-7-8(2)17-11(13-7)14-9-3-5-10(6-4-9)18(12,15)16/h3-6H,1-2H3,(H2-,12,13,14,15,16)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -3.35435  SlogP: 2.47514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220284  Sterimol/B1: 2.18016  Sterimol/B2: 2.72999  Sterimol/B3: 3.42452
  Sterimol/B4: 6.392  Sterimol/L: 15.2516 
 
 Surface and Volume Properties
  Accessible surface: 491.86  Positive charged surface: 232.851  Negative charged surface: 259.009  Volume: 240.625
  Hydrophobic surface: 355.683  Hydrophilic surface: 136.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02704154
PUBCHEM-ZINC00562938