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ENAMINE-ZINC05447221

 MMsINC code: MMs01615301
Type: Ionized
Formula: C14H11N4O2S-
SMILES:   S(=O)([O-])(=[NH])c1cc(\N=C\2/N=C(N)c3c/2cccc3)ccc1
InChI:   InChI=1/C14H11N4O2S/c15-13-11-6-1-2-7-12(11)14(18-13)17-9-4-3-5-10(8-9)21(16,19)20/h1-8H,(H3-,15,16,17,18,19,20)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -4.41111  SlogP: 1.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110036  Sterimol/B1: 3.47437  Sterimol/B2: 4.00162  Sterimol/B3: 4.47575
  Sterimol/B4: 5.54957  Sterimol/L: 15.5181 
 
 Surface and Volume Properties
  Accessible surface: 514.77  Positive charged surface: 255.149  Negative charged surface: 259.621  Volume: 259.5
  Hydrophobic surface: 314.335  Hydrophilic surface: 200.435
 
 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:


MMs01615300
ENAMINE-ZINC05447221