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ASINEX-ZINC04911343

 MMsINC code: MMs00403804
Type: Neutral
Formula: C17H16N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4cc(ccc4n3)C)N(C)C(=O)c2cc1C
InChI:   InChI=1/C17H16N4OS2/c1-9-4-5-12-13(6-9)19-14(18-12)8-23-17-20-15-11(7-10(2)24-15)16(22)21(17)3/h4-7H,8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.474 g/mol  logS: -5.90504  SlogP: 4.51414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366433  Sterimol/B1: 2.67887  Sterimol/B2: 4.38547  Sterimol/B3: 5.22257
  Sterimol/B4: 5.73151  Sterimol/L: 19.5961 
 
 Surface and Volume Properties
  Accessible surface: 618.374  Positive charged surface: 362.269  Negative charged surface: 256.105  Volume: 320.625
  Hydrophobic surface: 491.266  Hydrophilic surface: 127.108
 
 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.