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IBS-ZINC00028881

 MMsINC code: MMs01728423
Type: Neutral
Formula: C17H12N4O2S
SMILES:   Sc1nnc(n1\N=C\c1c2c(ccc1O)cccc2)-c1occc1
InChI:   InChI=1/C17H12N4O2S/c22-14-8-7-11-4-1-2-5-12(11)13(14)10-18-21-16(19-20-17(21)24)15-6-3-9-23-15/h1-10,22H,(H,20,24)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.375 g/mol  logS: -7.27329  SlogP: 3.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226557  Sterimol/B1: 3.15468  Sterimol/B2: 4.7143  Sterimol/B3: 6.88074
  Sterimol/B4: 6.93643  Sterimol/L: 14.1087 
 
 Surface and Volume Properties
  Accessible surface: 567.53  Positive charged surface: 263.28  Negative charged surface: 293.178  Volume: 302.875
  Hydrophobic surface: 422.033  Hydrophilic surface: 145.497
 
 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.