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CHEMSTAR-ZINC03136106

 MMsINC code: MMs01083646
Type: Neutral
Formula: C16H13N5O2S
SMILES:   S=C(N\N=C\1/c2c(NC/1=O)cccc2)N\N=C\c1ccccc1O
InChI:   InChI=1/C16H13N5O2S/c22-13-8-4-1-5-10(13)9-17-20-16(24)21-19-14-11-6-2-3-7-12(11)18-15(14)23/h1-9,22H,(H,18,19,23)(H2,20,21,24)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.379 g/mol  logS: -4.75989  SlogP: 1.5466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314839  Sterimol/B1: 2.20433  Sterimol/B2: 2.77308  Sterimol/B3: 4.042
  Sterimol/B4: 5.99334  Sterimol/L: 18.8932 
 
 Surface and Volume Properties
  Accessible surface: 583.476  Positive charged surface: 314.28  Negative charged surface: 269.196  Volume: 300.625
  Hydrophobic surface: 339.128  Hydrophilic surface: 244.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.