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CHEMBRIDGE-ZINC04070869

 MMsINC code: MMs00761216
Type: Ionized
Formula: C18H16NO4S-
SMILES:   S(CCCN1C(=O)c2c3c(cccc3ccc2)C1=O)CCC(=O)[O-]
InChI:   InChI=1/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -5.14447  SlogP: 1.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329978  Sterimol/B1: 2.44019  Sterimol/B2: 2.79136  Sterimol/B3: 3.73807
  Sterimol/B4: 7.29817  Sterimol/L: 19.0345 
 
 Surface and Volume Properties
  Accessible surface: 583.884  Positive charged surface: 314.344  Negative charged surface: 258.469  Volume: 311.25
  Hydrophobic surface: 390.691  Hydrophilic surface: 193.193
 
 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:


MMs00761215
CHEMBRIDGE-ZINC04070869