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CHEMBLOCK-ZINC01082728

 MMsINC code: MMs00515545
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1C1NC(=O)N(C)C(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C19H20N2O3S/c1-13-16(18(22)24-11-10-14-7-4-3-5-8-14)17(15-9-6-12-25-15)20-19(23)21(13)2/h3-9,12,17H,10-11H2,1-2H3,(H,20,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.04761  SlogP: 3.59957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746944  Sterimol/B1: 2.18191  Sterimol/B2: 2.54419  Sterimol/B3: 4.46185
  Sterimol/B4: 8.60665  Sterimol/L: 16.9785 
 
 Surface and Volume Properties
  Accessible surface: 597.759  Positive charged surface: 354.783  Negative charged surface: 242.976  Volume: 335.875
  Hydrophobic surface: 512.097  Hydrophilic surface: 85.662
 
 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.