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ASINEX-ZINC01380250

 MMsINC code: MMs00252576
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c2ncccc2ccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-16-9-11-19(12-10-16)29(27,28)25-14-4-7-18(15-25)22(26)24-20-8-2-5-17-6-3-13-23-21(17)20/h2-3,5-6,8-13,18H,4,7,14-15H2,1H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.66619  SlogP: 3.58262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374489  Sterimol/B1: 2.33159  Sterimol/B2: 3.45355  Sterimol/B3: 5.75828
  Sterimol/B4: 7.37821  Sterimol/L: 20.023 
 
 Surface and Volume Properties
  Accessible surface: 674.699  Positive charged surface: 408.615  Negative charged surface: 260.331  Volume: 378.5
  Hydrophobic surface: 577.285  Hydrophilic surface: 97.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.