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MAYBRIDGE-ZINC01034826

 MMsINC code: MMs02150986
Type: Neutral
Formula: C16H13N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1cc2nccnc2cc1)C)C
InChI:   InChI=1/C16H13N5OS/c1-9-11-8-14(23-16(11)21(2)20-9)15(22)19-10-3-4-12-13(7-10)18-6-5-17-12/h3-8H,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.38 g/mol  logS: -3.71536  SlogP: 3.49792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155065  Sterimol/B1: 2.21042  Sterimol/B2: 2.56189  Sterimol/B3: 3.41824
  Sterimol/B4: 7.11706  Sterimol/L: 17.7315 
 
 Surface and Volume Properties
  Accessible surface: 558.186  Positive charged surface: 352.516  Negative charged surface: 199.993  Volume: 290
  Hydrophobic surface: 456.106  Hydrophilic surface: 102.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.