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ASINEX-ZINC04511903

 MMsINC code: MMs00346429
Type: Neutral
Formula: C16H14N4O2S
SMILES:   s1c2cc(NC(=O)c3cccnc3)ccc2nc1NC(=O)CC
InChI:   InChI=1/C16H14N4O2S/c1-2-14(21)20-16-19-12-6-5-11(8-13(12)23-16)18-15(22)10-4-3-7-17-9-10/h3-9H,2H2,1H3,(H,18,22)(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -3.7948  SlogP: 3.2921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00868485  Sterimol/B1: 2.47689  Sterimol/B2: 3.18701  Sterimol/B3: 3.78168
  Sterimol/B4: 4.53023  Sterimol/L: 20.571 
 
 Surface and Volume Properties
  Accessible surface: 574.146  Positive charged surface: 357.946  Negative charged surface: 216.2  Volume: 291.75
  Hydrophobic surface: 422.148  Hydrophilic surface: 151.998
 
 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.