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ASINEX-ZINC04997842

 MMsINC code: MMs00427115
Type: Tautomer
Formula: C14H17NS
SMILES:   s1c(ccc1C)CNC(C)c1ccccc1
InChI:   InChI=1/C14H17NS/c1-11-8-9-14(16-11)10-15-12(2)13-6-4-3-5-7-13/h3-9,12,15H,10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.363 g/mol  logS: -3.34055  SlogP: 4.26922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859723  Sterimol/B1: 2.59561  Sterimol/B2: 3.1354  Sterimol/B3: 3.76807
  Sterimol/B4: 6.04938  Sterimol/L: 14.7094 
 
 Surface and Volume Properties
  Accessible surface: 482.173  Positive charged surface: 276.199  Negative charged surface: 205.973  Volume: 244.375
  Hydrophobic surface: 449.364  Hydrophilic surface: 32.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00427114
ASINEX-ZINC04997842