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CHEMBRIDGE-ZINC04471141

 MMsINC code: MMs00769722
Type: Ionized
Formula: C14H10NO4S-
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)[O-])\C(=O)N(CC=C)C1=O
InChI:   InChI=1/C14H11NO4S/c1-2-7-15-12(16)11(20-14(15)19)8-9-3-5-10(6-4-9)13(17)18/h2-6,8H,1,7H2,(H,17,18)/p-1/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -3.71075  SlogP: 1.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399004  Sterimol/B1: 2.60536  Sterimol/B2: 2.96229  Sterimol/B3: 3.84268
  Sterimol/B4: 6.35351  Sterimol/L: 15.8165 
 
 Surface and Volume Properties
  Accessible surface: 499.235  Positive charged surface: 223.396  Negative charged surface: 275.84  Volume: 252.625
  Hydrophobic surface: 244.638  Hydrophilic surface: 254.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00769721
CHEMBRIDGE-ZINC04471141