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CHEMBRIDGE-ZINC04845876

 MMsINC code: MMs00802296
Type: Tautomer
Formula: C12H13N3O3S
SMILES:   s1cccc1CN\C=C\1/C(=O)N(CC)C(=O)NC/1=O
InChI:   InChI=1/C12H13N3O3S/c1-2-15-11(17)9(10(16)14-12(15)18)7-13-6-8-4-3-5-19-8/h3-5,7,13H,2,6H2,1H3,(H,14,16,18)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.362008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -2.37268  SlogP: 1.0863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431301  Sterimol/B1: 2.58082  Sterimol/B2: 3.09845  Sterimol/B3: 4.61357
  Sterimol/B4: 4.87476  Sterimol/L: 16.0932 
 
 Surface and Volume Properties
  Accessible surface: 491.817  Positive charged surface: 275.188  Negative charged surface: 216.628  Volume: 244.25
  Hydrophobic surface: 325.971  Hydrophilic surface: 165.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00802295
CHEMBRIDGE-ZINC04845876