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ASINEX-ZINC00420851

 MMsINC code: MMs00133415
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S(CC(=O)Nc1ccccc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C15H16N4O3S/c1-2-22-14(21)11-8-17-15(19-13(11)16)23-9-12(20)18-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,18,20)(H2,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -4.64839  SlogP: 1.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010464  Sterimol/B1: 1.969  Sterimol/B2: 2.57495  Sterimol/B3: 2.82783
  Sterimol/B4: 8.00244  Sterimol/L: 20.0113 
 
 Surface and Volume Properties
  Accessible surface: 595.823  Positive charged surface: 393.003  Negative charged surface: 202.821  Volume: 299
  Hydrophobic surface: 370.911  Hydrophilic surface: 224.912
 
 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.