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ENAMINE-ZINC03241303

 MMsINC code: MMs01324946
Type: Tautomer
Formula: C17H11N3O3S
SMILES:   s1c2c(nc1CN1N=C(c3c(cccc3)C1=O)C(O)=O)cccc2
InChI:   InChI=1/C17H11N3O3S/c21-16-11-6-2-1-5-10(11)15(17(22)23)19-20(16)9-14-18-12-7-3-4-8-13(12)24-14/h1-8H,9H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -4.36613  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118989  Sterimol/B1: 2.11545  Sterimol/B2: 3.9342  Sterimol/B3: 5.78366
  Sterimol/B4: 6.67746  Sterimol/L: 15.0097 
 
 Surface and Volume Properties
  Accessible surface: 548.548  Positive charged surface: 294.104  Negative charged surface: 254.444  Volume: 291
  Hydrophobic surface: 390.04  Hydrophilic surface: 158.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01324945
ENAMINE-ZINC03241303