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IBS-ZINC00506305

 MMsINC code: MMs01742380
Type: Neutral
Formula: C13H11N5O2S
SMILES:   S=C1NC(=O)c2nc3cc(C)c(NC(=O)C)cc3nc2N1
InChI:   InChI=1/C13H11N5O2S/c1-5-3-8-9(4-7(5)14-6(2)19)16-11-10(15-8)12(20)18-13(21)17-11/h3-4H,1-2H3,(H,14,19)(H2,16,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.33 g/mol  logS: -3.30616  SlogP: 1.33682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100798  Sterimol/B1: 2.35885  Sterimol/B2: 2.50263  Sterimol/B3: 2.52261
  Sterimol/B4: 7.32751  Sterimol/L: 15.6777 
 
 Surface and Volume Properties
  Accessible surface: 502.015  Positive charged surface: 263.896  Negative charged surface: 238.119  Volume: 256.125
  Hydrophobic surface: 220.994  Hydrophilic surface: 281.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.