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IBS-ZINC00548935

 MMsINC code: MMs01753456
Type: Neutral
Formula: C15H11N5O2S
SMILES:   Sc1nnc(n1\N=C\c1ccccc1C(O)=O)-c1cccnc1
InChI:   InChI=1/C15H11N5O2S/c21-14(22)12-6-2-1-4-10(12)9-17-20-13(18-19-15(20)23)11-5-3-7-16-8-11/h1-9H,(H,19,23)(H,21,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.352 g/mol  logS: -4.90117  SlogP: 2.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184924  Sterimol/B1: 2.44925  Sterimol/B2: 3.99512  Sterimol/B3: 6.84197
  Sterimol/B4: 7.75399  Sterimol/L: 13.5294 
 
 Surface and Volume Properties
  Accessible surface: 543.542  Positive charged surface: 284.932  Negative charged surface: 258.61  Volume: 282.5
  Hydrophobic surface: 327.883  Hydrophilic surface: 215.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01753457
IBS-ZINC00548935