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ASINEX-ZINC04897190

 MMsINC code: MMs00398086
Type: Neutral
Formula: C15H17N2S-
SMILES:   [S-]c1nc(nc2c1cccc2)CCC1CCCC1
InChI:   InChI=1/C15H18N2S/c18-15-12-7-3-4-8-13(12)16-14(17-15)10-9-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -6.26558  SlogP: 3.65837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549276  Sterimol/B1: 2.97716  Sterimol/B2: 3.62625  Sterimol/B3: 3.75781
  Sterimol/B4: 6.33525  Sterimol/L: 15.3428 
 
 Surface and Volume Properties
  Accessible surface: 508.058  Positive charged surface: 308.421  Negative charged surface: 194.671  Volume: 258.125
  Hydrophobic surface: 400.3  Hydrophilic surface: 107.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs00398087
ASINEX-ZINC04897190