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CHEMBLOCK-ZINC03619634

 MMsINC code: MMs00538142
Type: Neutral
Formula: C14H18N3O3S+
SMILES:   S(O)(=O)(=O)CCC[n+]1c2cc(ccc2n(CC)c1C)C#N
InChI:   InChI=1/C14H17N3O3S/c1-3-16-11(2)17(7-4-8-21(18,19)20)14-9-12(10-15)5-6-13(14)16/h5-6,9H,3-4,7-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -2.46096  SlogP: 1.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753785  Sterimol/B1: 2.71502  Sterimol/B2: 2.86409  Sterimol/B3: 3.77675
  Sterimol/B4: 9.76163  Sterimol/L: 14.6087 
 
 Surface and Volume Properties
  Accessible surface: 538.475  Positive charged surface: 308.617  Negative charged surface: 229.858  Volume: 282.375
  Hydrophobic surface: 282.432  Hydrophilic surface: 256.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs00538143
CHEMBLOCK-ZINC03619634