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ASINEX-ZINC04938391

MMsINC code: MMs00406270

Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H22N2O3S/c25-22(23-16-17-7-2-1-3-8-17)21-11-6-14-24(21)28(26,27)20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.66917  SlogP: 3.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649283  Sterimol/B1: 3.00149  Sterimol/B2: 3.10925  Sterimol/B3: 4.93725
  Sterimol/B4: 8.94759  Sterimol/L: 18.2169 
 
 Surface and Volume Properties
  Accessible surface: 650.55  Positive charged surface: 372.354  Negative charged surface: 267.123  Volume: 370.25
  Hydrophobic surface: 572.412  Hydrophilic surface: 78.138
 
 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.