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ASINEX-ZINC00182699

 MMsINC code: MMs00086742
Type: Ionized
Formula: C13H18N3S+
SMILES:   S(CC[NH+]1CCCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H17N3S/c1-2-6-12-11(5-1)14-13(15-12)17-10-9-16-7-3-4-8-16/h1-2,5-6H,3-4,7-10H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -3.8536  SlogP: 1.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267496  Sterimol/B1: 2.91035  Sterimol/B2: 3.23866  Sterimol/B3: 3.65252
  Sterimol/B4: 4.54586  Sterimol/L: 16.7184 
 
 Surface and Volume Properties
  Accessible surface: 500.827  Positive charged surface: 351.27  Negative charged surface: 149.557  Volume: 249.625
  Hydrophobic surface: 384.941  Hydrophilic surface: 115.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00086740
ASINEX-ZINC00182699