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ASINEX-ZINC00889108

 MMsINC code: MMs00209107
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccccc1C)c1ccccc1
InChI:   InChI=1/C20H24N2O4S/c1-16-8-5-6-12-19(16)22(27(24,25)18-10-3-2-4-11-18)15-20(23)21-14-17-9-7-13-26-17/h2-6,8,10-12,17H,7,9,13-15H2,1H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.15036  SlogP: 2.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635278  Sterimol/B1: 2.46166  Sterimol/B2: 5.8126  Sterimol/B3: 6.04905
  Sterimol/B4: 6.44398  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 634.08  Positive charged surface: 412.048  Negative charged surface: 222.031  Volume: 362.875
  Hydrophobic surface: 541.275  Hydrophilic surface: 92.805
 
 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.