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IFLAB-ZINC05143708

 MMsINC code: MMs02070306
Type: Neutral
Formula: C17H13N5O3S
SMILES:   s1cccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(OC)ccc1
InChI:   InChI=1/C17H13N5O3S/c1-25-10-5-2-4-9(8-10)15-19-12(14(18)23)13-16(21-15)22(17(24)20-13)11-6-3-7-26-11/h2-8H,1H3,(H2,18,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.389 g/mol  logS: -5.64463  SlogP: 2.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277071  Sterimol/B1: 2.375  Sterimol/B2: 2.3751  Sterimol/B3: 5.36178
  Sterimol/B4: 7.63462  Sterimol/L: 16.622 
 
 Surface and Volume Properties
  Accessible surface: 573.211  Positive charged surface: 332.513  Negative charged surface: 235.163  Volume: 315
  Hydrophobic surface: 370.59  Hydrophilic surface: 202.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.