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ASINEX-ZINC04875794

 MMsINC code: MMs00392362
Type: Neutral
Formula: C21H25N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H25N3O3S/c25-19(23-16-8-3-1-4-9-16)15-24(17-10-5-2-6-11-17)20(26)14-22-21(27)18-12-7-13-28-18/h2,5-7,10-13,16H,1,3-4,8-9,14-15H2,(H,22,27)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.515 g/mol  logS: -4.87183  SlogP: 2.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063221  Sterimol/B1: 2.44883  Sterimol/B2: 3.35277  Sterimol/B3: 4.74515
  Sterimol/B4: 11.3159  Sterimol/L: 19.0921 
 
 Surface and Volume Properties
  Accessible surface: 693.892  Positive charged surface: 421.493  Negative charged surface: 272.399  Volume: 382.875
  Hydrophobic surface: 585.743  Hydrophilic surface: 108.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.