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CHEMSTAR-ZINC00182956

 MMsINC code: MMs01073450
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C17H16N2O3S/c1-11-14(16(20)22-10-12-6-3-2-4-7-12)15(19-17(21)18-11)13-8-5-9-23-13/h2-9,15H,10H2,1H3,(H2,18,19,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -4.09213  SlogP: 3.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128605  Sterimol/B1: 2.33519  Sterimol/B2: 2.76755  Sterimol/B3: 4.70307
  Sterimol/B4: 7.54325  Sterimol/L: 14.5407 
 
 Surface and Volume Properties
  Accessible surface: 523.589  Positive charged surface: 297.245  Negative charged surface: 226.344  Volume: 300.375
  Hydrophobic surface: 402.223  Hydrophilic surface: 121.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.