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ASINEX-ZINC04853062

 MMsINC code: MMs00382755
Type: Neutral
Formula: C17H15N5O2S2
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)CSc1nc2cccnc2n1C
InChI:   InChI=1/C17H15N5O2S2/c1-22-15-12(4-3-7-18-15)20-17(22)25-9-14(23)21-16-19-11-6-5-10(24-2)8-13(11)26-16/h3-8H,9H2,1-2H3,(H,19,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.472 g/mol  logS: -6.63431  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332398  Sterimol/B1: 1.969  Sterimol/B2: 2.38146  Sterimol/B3: 2.51264
  Sterimol/B4: 7.54062  Sterimol/L: 22.5429 
 
 Surface and Volume Properties
  Accessible surface: 638.833  Positive charged surface: 429.168  Negative charged surface: 209.665  Volume: 336.375
  Hydrophobic surface: 491.979  Hydrophilic surface: 146.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.