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ASINEX-ZINC00228079

 MMsINC code: MMs00094720
Type: Ionized
Formula: C11H12NO3S-
SMILES:   s1cccc1C(=O)N1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C11H13NO3S/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h1-2,7-8H,3-6H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -1.79684  SlogP: 0.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11777  Sterimol/B1: 2.99951  Sterimol/B2: 3.44563  Sterimol/B3: 4.17541
  Sterimol/B4: 4.87403  Sterimol/L: 13.4739 
 
 Surface and Volume Properties
  Accessible surface: 425.47  Positive charged surface: 225.025  Negative charged surface: 200.445  Volume: 213.125
  Hydrophobic surface: 306.014  Hydrophilic surface: 119.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00094719
ASINEX-ZINC00228079