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ASINEX-ZINC01336199

 MMsINC code: MMs00238610
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1cccnc1)C1CC1
InChI:   InChI=1/C22H27N3O2S/c26-20(14-19-9-5-13-28-19)25(18-10-11-18)21(16-6-4-12-23-15-16)22(27)24-17-7-2-1-3-8-17/h4-6,9,12-13,15,17-18,21H,1-3,7-8,10-11,14H2,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -3.99901  SlogP: 3.96227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171934  Sterimol/B1: 2.47997  Sterimol/B2: 3.97619  Sterimol/B3: 6.35182
  Sterimol/B4: 9.21454  Sterimol/L: 17.7534 
 
 Surface and Volume Properties
  Accessible surface: 668.676  Positive charged surface: 444.513  Negative charged surface: 224.163  Volume: 389.875
  Hydrophobic surface: 587.573  Hydrophilic surface: 81.103
 
 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: no related molecules available.