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ASINEX-ZINC00923732

 MMsINC code: MMs00222456
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C)C1CCCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H28N2O5S/c1-17-7-6-8-19(15-17)24-22(26)16-25(20-9-4-3-5-10-20)31(28,29)21-13-11-18(12-14-21)23(27)30-2/h6-8,11-15,20H,3-5,9-10,16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -5.62166  SlogP: 3.74372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190283  Sterimol/B1: 2.22989  Sterimol/B2: 4.92091  Sterimol/B3: 4.99852
  Sterimol/B4: 11.1447  Sterimol/L: 15.648 
 
 Surface and Volume Properties
  Accessible surface: 708.463  Positive charged surface: 470.175  Negative charged surface: 238.287  Volume: 415.875
  Hydrophobic surface: 588.453  Hydrophilic surface: 120.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.