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CHEMBLOCK-ZINC02757746

 MMsINC code: MMs00533554
Type: Neutral
Formula: C20H22N2O3S
SMILES:   s1cc(cc1)C1NC(=O)N(C)C(C)=C1C(OCCCc1ccccc1)=O
InChI:   InChI=1/C20H22N2O3S/c1-14-17(18(16-10-12-26-13-16)21-20(24)22(14)2)19(23)25-11-6-9-15-7-4-3-5-8-15/h3-5,7-8,10,12-13,18H,6,9,11H2,1-2H3,(H,21,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.473 g/mol  logS: -4.09646  SlogP: 3.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615687  Sterimol/B1: 2.25434  Sterimol/B2: 3.46389  Sterimol/B3: 4.52613
  Sterimol/B4: 7.95553  Sterimol/L: 17.937 
 
 Surface and Volume Properties
  Accessible surface: 622.035  Positive charged surface: 370.536  Negative charged surface: 251.499  Volume: 353.625
  Hydrophobic surface: 538.785  Hydrophilic surface: 83.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.