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ASINEX-ZINC04861375

MMsINC code: MMs00388058

Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(Cc1ccc(cc1)C)CC(=O)NC(C)(C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-7-9-16(10-8-15)13-24(14-18(25)23-21(2,3)4)19(26)12-22-20(27)17-6-5-11-28-17/h5-11H,12-14H2,1-4H3,(H,22,27)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.80028  SlogP: 2.99622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944497  Sterimol/B1: 2.51023  Sterimol/B2: 3.09995  Sterimol/B3: 4.85255
  Sterimol/B4: 11.934  Sterimol/L: 17.1398 
 
 Surface and Volume Properties
  Accessible surface: 712.267  Positive charged surface: 412.549  Negative charged surface: 299.718  Volume: 396
  Hydrophobic surface: 557.746  Hydrophilic surface: 154.521
 
 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.