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CHEMBRIDGE-ZINC04951328

 MMsINC code: MMs00813791
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S1\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C17H14N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h2-6,8-9H,1,7,10H2,(H,20,21)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -3.66065  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695235  Sterimol/B1: 3.04534  Sterimol/B2: 4.15977  Sterimol/B3: 4.52505
  Sterimol/B4: 6.46068  Sterimol/L: 15.1472 
 
 Surface and Volume Properties
  Accessible surface: 566.826  Positive charged surface: 292.617  Negative charged surface: 269.405  Volume: 303.125
  Hydrophobic surface: 305.786  Hydrophilic surface: 261.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00813792
CHEMBRIDGE-ZINC04951328