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ASINEX-ZINC05000510

 MMsINC code: MMs00429572
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)CCCC
InChI:   InChI=1/C23H31N3O3S/c1-5-6-14-26(19(27)16-24-21(28)18-13-10-15-30-18)20(17-11-8-7-9-12-17)22(29)25-23(2,3)4/h7-13,15,20H,5-6,14,16H2,1-4H3,(H,24,28)(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -5.37056  SlogP: 3.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10327  Sterimol/B1: 2.51402  Sterimol/B2: 2.75516  Sterimol/B3: 6.16166
  Sterimol/B4: 10.1017  Sterimol/L: 18.9436 
 
 Surface and Volume Properties
  Accessible surface: 705.199  Positive charged surface: 410.749  Negative charged surface: 294.45  Volume: 424.375
  Hydrophobic surface: 557.204  Hydrophilic surface: 147.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.