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ASINEX-ZINC04984178

 MMsINC code: MMs00422090
Type: Tautomer
Formula: C15H19N3S
SMILES:   S(CCCNCc1ccccc1C)c1ncccn1
InChI:   InChI=1/C15H19N3S/c1-13-6-2-3-7-14(13)12-16-8-5-11-19-15-17-9-4-10-18-15/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.404 g/mol  logS: -4.12141  SlogP: 3.32342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418557  Sterimol/B1: 2.249  Sterimol/B2: 3.18937  Sterimol/B3: 4.35801
  Sterimol/B4: 6.10357  Sterimol/L: 18.659 
 
 Surface and Volume Properties
  Accessible surface: 553.006  Positive charged surface: 369.667  Negative charged surface: 183.339  Volume: 279.375
  Hydrophobic surface: 471.871  Hydrophilic surface: 81.135
 
 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:


MMs00422089
ASINEX-ZINC04984178