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ASINEX-ZINC04848000

 MMsINC code: MMs00378357
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)CC)CCOC
InChI:   InChI=1/C24H32N2O3S/c1-3-18-10-12-19(13-11-18)23(24(28)25-20-7-4-5-8-20)26(14-15-29-2)22(27)17-21-9-6-16-30-21/h6,9-13,16,20,23H,3-5,7-8,14-15,17H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -5.32133  SlogP: 4.22354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21716  Sterimol/B1: 2.51673  Sterimol/B2: 4.51197  Sterimol/B3: 6.0957
  Sterimol/B4: 9.95896  Sterimol/L: 17.5731 
 
 Surface and Volume Properties
  Accessible surface: 718.737  Positive charged surface: 508.332  Negative charged surface: 210.405  Volume: 426.625
  Hydrophobic surface: 672.132  Hydrophilic surface: 46.605
 
 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.