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ASINEX-ZINC05019536

 MMsINC code: MMs00437785
Type: Tautomer
Formula: C15H19NS
SMILES:   s1cccc1CNCc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H19NS/c1-12(2)14-7-5-13(6-8-14)10-16-11-15-4-3-9-17-15/h3-9,12,16H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -4.20431  SlogP: 4.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799619  Sterimol/B1: 3.17226  Sterimol/B2: 3.84  Sterimol/B3: 4.17339
  Sterimol/B4: 4.26302  Sterimol/L: 15.9568 
 
 Surface and Volume Properties
  Accessible surface: 518.187  Positive charged surface: 310.536  Negative charged surface: 207.651  Volume: 260.75
  Hydrophobic surface: 452.624  Hydrophilic surface: 65.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Parent related molecule:


MMs00437784
ASINEX-ZINC05019536