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ASINEX-ZINC00268102

 MMsINC code: MMs00103737
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1c2c(ccc1)cccc2)CCC
InChI:   InChI=1/C18H22N2O3S/c1-2-14-24(22,23)20-12-10-19(11-13-20)18(21)17-9-5-7-15-6-3-4-8-16(15)17/h3-9H,2,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -3.86476  SlogP: 2.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112488  Sterimol/B1: 3.01305  Sterimol/B2: 3.17579  Sterimol/B3: 5.31844
  Sterimol/B4: 6.07033  Sterimol/L: 16.8291 
 
 Surface and Volume Properties
  Accessible surface: 586.523  Positive charged surface: 365.031  Negative charged surface: 213.039  Volume: 325.75
  Hydrophobic surface: 485.065  Hydrophilic surface: 101.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.