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ENAMINE-ZINC02455325

 MMsINC code: MMs01251224
Type: Ionized
Formula: C11H8NO4S-
SMILES:   S1CC(=O)N(Cc2ccc(cc2)C(=O)[O-])C1=O
InChI:   InChI=1/C11H9NO4S/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.59601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -3.23886  SlogP: 0.5119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132097  Sterimol/B1: 3.00383  Sterimol/B2: 3.38032  Sterimol/B3: 3.85485
  Sterimol/B4: 5.07602  Sterimol/L: 12.7313 
 
 Surface and Volume Properties
  Accessible surface: 417.506  Positive charged surface: 187.033  Negative charged surface: 230.473  Volume: 209.25
  Hydrophobic surface: 199.166  Hydrophilic surface: 218.34
 
 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:


MMs01251223
ENAMINE-ZINC02455325