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ASINEX-ZINC04847970

 MMsINC code: MMs00378329
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1cccc1C(N(C(=O)Cc1sccc1)CCOC)C(=O)NC1CCCC1
InChI:   InChI=1/C20H26N2O3S2/c1-25-11-10-22(18(23)14-16-8-4-12-26-16)19(17-9-5-13-27-17)20(24)21-15-6-2-3-7-15/h4-5,8-9,12-13,15,19H,2-3,6-7,10-11,14H2,1H3,(H,21,24)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.13886  SlogP: 3.72267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295129  Sterimol/B1: 2.15493  Sterimol/B2: 4.29251  Sterimol/B3: 6.36894
  Sterimol/B4: 11.108  Sterimol/L: 14.9806 
 
 Surface and Volume Properties
  Accessible surface: 662.4  Positive charged surface: 441.611  Negative charged surface: 220.79  Volume: 384.875
  Hydrophobic surface: 645.318  Hydrophilic surface: 17.082
 
 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.