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ASINEX-ZINC04984185

 MMsINC code: MMs00422102
Type: Tautomer
Formula: C17H23N3S
SMILES:   S(CCCNCc1ccc(cc1)C(C)C)c1ncccn1
InChI:   InChI=1/C17H23N3S/c1-14(2)16-7-5-15(6-8-16)13-18-9-4-12-21-17-19-10-3-11-20-17/h3,5-8,10-11,14,18H,4,9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.458 g/mol  logS: -5.15185  SlogP: 4.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288411  Sterimol/B1: 3.03075  Sterimol/B2: 3.05881  Sterimol/B3: 4.31086
  Sterimol/B4: 4.48061  Sterimol/L: 21.083 
 
 Surface and Volume Properties
  Accessible surface: 618.795  Positive charged surface: 442.577  Negative charged surface: 176.219  Volume: 315.375
  Hydrophobic surface: 490.036  Hydrophilic surface: 128.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00422101
ASINEX-ZINC04984185