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CHEMBRIDGE-ZINC00458213

 MMsINC code: MMs00621874
Type: Neutral
Formula: C17H16N2O3S
SMILES:   s1cc(cc1)C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C17H16N2O3S/c1-2-22-16(20)13-14(11-6-4-3-5-7-11)18-17(21)19-15(13)12-8-9-23-10-12/h3-10,15H,2H2,1H3,(H2,18,19,21)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.392 g/mol  logS: -4.25906  SlogP: 3.1719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154081  Sterimol/B1: 2.53937  Sterimol/B2: 2.97593  Sterimol/B3: 4.99069
  Sterimol/B4: 9.26208  Sterimol/L: 13.3265 
 
 Surface and Volume Properties
  Accessible surface: 533.672  Positive charged surface: 300.845  Negative charged surface: 232.827  Volume: 300.5
  Hydrophobic surface: 408.927  Hydrophilic surface: 124.745
 
 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.