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ASINEX-ZINC04984140

 MMsINC code: MMs00422075
Type: Neutral
Formula: C17H21N5OS
SMILES:   S(CCCNCc1cc2N(C)C(=O)N(c2cc1)C)c1ncccn1
InChI:   InChI=1/C17H21N5OS/c1-21-14-6-5-13(11-15(14)22(2)17(21)23)12-18-7-4-10-24-16-19-8-3-9-20-16/h3,5-6,8-9,11,18H,4,7,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.455 g/mol  logS: -3.65718  SlogP: 3.021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331963  Sterimol/B1: 2.80841  Sterimol/B2: 3.13603  Sterimol/B3: 4.31268
  Sterimol/B4: 6.42239  Sterimol/L: 20.6784 
 
 Surface and Volume Properties
  Accessible surface: 642.18  Positive charged surface: 487.761  Negative charged surface: 154.419  Volume: 331.5
  Hydrophobic surface: 511.298  Hydrophilic surface: 130.882
 
 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


MMs00422076
ASINEX-ZINC04984140