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CHEMBLOCK-ZINC00266608

 MMsINC code: MMs00503557
Type: Ionized
Formula: C13H12NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO4S/c1-9(13(15)16)14-19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,14H,1H3,(H,15,16)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.68424  SlogP: 0.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141576  Sterimol/B1: 2.2005  Sterimol/B2: 2.88128  Sterimol/B3: 5.11141
  Sterimol/B4: 5.92103  Sterimol/L: 14.0208 
 
 Surface and Volume Properties
  Accessible surface: 466.603  Positive charged surface: 209.369  Negative charged surface: 248.42  Volume: 239.875
  Hydrophobic surface: 290.608  Hydrophilic surface: 175.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00503556
CHEMBLOCK-ZINC00266608