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CHEMBRIDGE-ZINC02589021

 MMsINC code: MMs00712554
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1c2N=CN(C(CC)C(O)=O)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -5.21134  SlogP: 3.70232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154133  Sterimol/B1: 2.33537  Sterimol/B2: 4.14552  Sterimol/B3: 6.21222
  Sterimol/B4: 6.67482  Sterimol/L: 12.6931 
 
 Surface and Volume Properties
  Accessible surface: 533.231  Positive charged surface: 296.816  Negative charged surface: 236.414  Volume: 302.75
  Hydrophobic surface: 386.092  Hydrophilic surface: 147.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00712555
CHEMBRIDGE-ZINC02589021