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ASINEX-ZINC04848001

 MMsINC code: MMs00378358
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.443 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: 0.191681  Sterimol/B1: 2.46191  Sterimol/B2: 4.00324  Sterimol/B3: 5.25566
  Sterimol/B4: 11.6421  Sterimol/L: 16.0436 
 
 Surface and Volume Properties
  Accessible surface: 738.954  Positive charged surface: 499.126  Negative charged surface: 239.827  Volume: 430.375
  Hydrophobic surface: 673.478  Hydrophilic surface: 65.476
 
 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.