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ASINEX-ZINC01345877

 MMsINC code: MMs00241713
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ncccc1)Cc1ccccc1
InChI:   InChI=1/C20H25N3O3S/c24-20(22-13-11-19-10-4-5-12-21-19)18-9-6-14-23(15-18)27(25,26)16-17-7-2-1-3-8-17/h1-5,7-8,10,12,18H,6,9,11,13-16H2,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -2.44806  SlogP: 2.24867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204116  Sterimol/B1: 2.90926  Sterimol/B2: 3.33187  Sterimol/B3: 3.3754
  Sterimol/B4: 7.5355  Sterimol/L: 21.4935 
 
 Surface and Volume Properties
  Accessible surface: 677.301  Positive charged surface: 447.004  Negative charged surface: 230.296  Volume: 369.75
  Hydrophobic surface: 586.825  Hydrophilic surface: 90.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.