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ASINEX-ZINC00259851

 MMsINC code: MMs00101596
Type: Ionized
Formula: C10H10NO2S-
SMILES:   S1C(NCC1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H11NO2S/c12-10(13)8-6-11-9(14-8)7-4-2-1-3-5-7/h1-5,8-9,11H,6H2,(H,12,13)/p-1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -2.40312  SlogP: 0.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169184  Sterimol/B1: 3.53768  Sterimol/B2: 3.55729  Sterimol/B3: 4.10054
  Sterimol/B4: 4.12045  Sterimol/L: 11.9165 
 
 Surface and Volume Properties
  Accessible surface: 389.13  Positive charged surface: 199.975  Negative charged surface: 189.156  Volume: 189
  Hydrophobic surface: 245.598  Hydrophilic surface: 143.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00101595
ASINEX-ZINC00259851