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ASINEX-ZINC04488413

 MMsINC code: MMs00342079
Type: Neutral
Formula: C19H30N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(COC)C)c1cc(C)c(OCC)cc1
InChI:   InChI=1/C19H30N2O5S/c1-5-26-18-7-6-17(12-14(18)2)27(23,24)21-10-8-16(9-11-21)19(22)20-15(3)13-25-4/h6-7,12,15-16H,5,8-11,13H2,1-4H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.524 g/mol  logS: -2.78778  SlogP: 1.94552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464756  Sterimol/B1: 2.66426  Sterimol/B2: 3.01389  Sterimol/B3: 5.88109
  Sterimol/B4: 6.7681  Sterimol/L: 20.3698 
 
 Surface and Volume Properties
  Accessible surface: 701.603  Positive charged surface: 512.688  Negative charged surface: 188.915  Volume: 380.875
  Hydrophobic surface: 570.674  Hydrophilic surface: 130.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.