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ASINEX-ZINC05019661

 MMsINC code: MMs00437845
Type: Neutral
Formula: C17H23NO2S
SMILES:   s1cccc1COc1ccc(cc1OC)CNC(CC)C
InChI:   InChI=1/C17H23NO2S/c1-4-13(2)18-11-14-7-8-16(17(10-14)19-3)20-12-15-6-5-9-21-15/h5-10,13,18H,4,11-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.442 g/mol  logS: -3.6569  SlogP: 4.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502757  Sterimol/B1: 2.17259  Sterimol/B2: 2.81556  Sterimol/B3: 4.12294
  Sterimol/B4: 8.53098  Sterimol/L: 18.0905 
 
 Surface and Volume Properties
  Accessible surface: 609.758  Positive charged surface: 397.975  Negative charged surface: 211.782  Volume: 311.75
  Hydrophobic surface: 534.211  Hydrophilic surface: 75.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00437846
ASINEX-ZINC05019661