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MAYBRIDGE-ZINC01025553

 MMsINC code: MMs02148347
Type: Neutral
Formula: C21H25N3O3S
SMILES:   S1CCn2cc(nc12)-c1ccc(NC(=O)CC2(CCCCC2)CC(O)=O)cc1
InChI:   InChI=1/C21H25N3O3S/c25-18(12-21(13-19(26)27)8-2-1-3-9-21)22-16-6-4-15(5-7-16)17-14-24-10-11-28-20(24)23-17/h4-7,14H,1-3,8-13H2,(H,22,25)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -6.68787  SlogP: 4.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342474  Sterimol/B1: 2.81222  Sterimol/B2: 3.76163  Sterimol/B3: 3.89185
  Sterimol/B4: 7.38642  Sterimol/L: 20.1596 
 
 Surface and Volume Properties
  Accessible surface: 658.959  Positive charged surface: 435.179  Negative charged surface: 223.781  Volume: 371.5
  Hydrophobic surface: 455.879  Hydrophilic surface: 203.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02148348
MAYBRIDGE-ZINC01025553