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APOLLO-ZINC00107355

 MMsINC code: MMs00042789
Type: Ionized
Formula: C14H16NOS+
SMILES:   s1c2c(cc1)C([NH2+]CC2)c1ccc(OC)cc1
InChI:   InChI=1/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.90981  SlogP: 2.06107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15351  Sterimol/B1: 2.68214  Sterimol/B2: 4.18926  Sterimol/B3: 4.98148
  Sterimol/B4: 5.41416  Sterimol/L: 13.891 
 
 Surface and Volume Properties
  Accessible surface: 463.818  Positive charged surface: 323.161  Negative charged surface: 140.657  Volume: 244.25
  Hydrophobic surface: 418.495  Hydrophilic surface: 45.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00042788
APOLLO-ZINC00107355