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ASINEX-ZINC04967362

 MMsINC code: MMs00416187
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S1CC(CC1=O)C(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N2O3S/c1-23(2,3)24-21(27)20(16-10-6-4-7-11-16)25(18-12-8-5-9-13-18)22(28)17-14-19(26)29-15-17/h4-13,17,20H,14-15H2,1-3H3,(H,24,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.56951  SlogP: 4.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19654  Sterimol/B1: 3.01086  Sterimol/B2: 5.61718  Sterimol/B3: 6.02754
  Sterimol/B4: 7.76926  Sterimol/L: 14.7779 
 
 Surface and Volume Properties
  Accessible surface: 639.314  Positive charged surface: 388.534  Negative charged surface: 250.78  Volume: 393.125
  Hydrophobic surface: 463.32  Hydrophilic surface: 175.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.