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ASINEX-ZINC01324421

 MMsINC code: MMs00234649
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C20H20N2O3S/c23-18(14-5-2-1-3-6-14)13-22-16-8-10-26-19(16)11-17(22)20(24)21-12-15-7-4-9-25-15/h1-3,5-6,8,10-11,15H,4,7,9,12-13H2,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -4.28466  SlogP: 3.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671308  Sterimol/B1: 2.32713  Sterimol/B2: 3.60133  Sterimol/B3: 3.82316
  Sterimol/B4: 10.9685  Sterimol/L: 16.24 
 
 Surface and Volume Properties
  Accessible surface: 643.795  Positive charged surface: 372.914  Negative charged surface: 270.882  Volume: 347.25
  Hydrophobic surface: 575.608  Hydrophilic surface: 68.187
 
 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.