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IBS-ZINC00567019

 MMsINC code: MMs01755300
Type: Neutral
Formula: C15H12N4O2S
SMILES:   s1c2cc(NC(=O)C)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C15H12N4O2S/c1-9(20)17-11-4-5-12-13(7-11)22-15(18-12)19-14(21)10-3-2-6-16-8-10/h2-8H,1H3,(H,17,20)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.353 g/mol  logS: -3.59303  SlogP: 2.902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00435733  Sterimol/B1: 2.51132  Sterimol/B2: 2.60739  Sterimol/B3: 3.18629
  Sterimol/B4: 5.10155  Sterimol/L: 19.0442 
 
 Surface and Volume Properties
  Accessible surface: 538.55  Positive charged surface: 319.798  Negative charged surface: 218.752  Volume: 275.75
  Hydrophobic surface: 401.043  Hydrophilic surface: 137.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.