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CHEMBLOCK-ZINC04558049

 MMsINC code: MMs00556751
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N1CC(OC(C1)C)C
InChI:   InChI=1/C16H18N2O3S/c1-10-8-18(9-11(2)21-10)16-17-15(20)14(22-16)7-12-4-3-5-13(19)6-12/h3-7,10-11,19H,8-9H2,1-2H3/b14-7+/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.66339  SlogP: 2.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423867  Sterimol/B1: 2.12506  Sterimol/B2: 2.31051  Sterimol/B3: 4.72386
  Sterimol/B4: 6.07674  Sterimol/L: 16.9806 
 
 Surface and Volume Properties
  Accessible surface: 551.171  Positive charged surface: 350.422  Negative charged surface: 200.749  Volume: 294
  Hydrophobic surface: 356.543  Hydrophilic surface: 194.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.