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NCID-ZINC01698760

 MMsINC code: MMs02329053
Type: Neutral
Formula: C14H12N4O2S
SMILES:   S=C1N=CNc2n(cnc12)Cc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H12N4O2S/c1-20-14(19)10-4-2-9(3-5-10)6-18-8-17-11-12(18)15-7-16-13(11)21/h2-5,7-8H,6H2,1H3,(H,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -4.45305  SlogP: 2.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972293  Sterimol/B1: 3.51751  Sterimol/B2: 4.25085  Sterimol/B3: 4.54088
  Sterimol/B4: 5.82579  Sterimol/L: 15.8357 
 
 Surface and Volume Properties
  Accessible surface: 523.342  Positive charged surface: 321.393  Negative charged surface: 201.949  Volume: 269.125
  Hydrophobic surface: 317.304  Hydrophilic surface: 206.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.