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ASINEX-ZINC00792749

 MMsINC code: MMs00165448
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H28N2O3S/c1-17-12-14-24(15-13-17)28(26,27)21-10-8-20(9-11-21)23-22(25)16-18(2)19-6-4-3-5-7-19/h3-11,17-18H,12-16H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.99641  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385587  Sterimol/B1: 2.4326  Sterimol/B2: 3.33618  Sterimol/B3: 5.25916
  Sterimol/B4: 5.49873  Sterimol/L: 21.9312 
 
 Surface and Volume Properties
  Accessible surface: 690.418  Positive charged surface: 438.088  Negative charged surface: 252.331  Volume: 389.5
  Hydrophobic surface: 562.647  Hydrophilic surface: 127.771
 
 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.