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ALFAAESAR-ZINC02169163

 MMsINC code: MMs00022793
Type: Ionized
Formula: C9H10NO2S-
SMILES:   S(CCC)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -2.21823  SlogP: 0.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348225  Sterimol/B1: 2.58193  Sterimol/B2: 2.99924  Sterimol/B3: 4.16535
  Sterimol/B4: 5.00745  Sterimol/L: 12.5275 
 
 Surface and Volume Properties
  Accessible surface: 402.813  Positive charged surface: 236.664  Negative charged surface: 166.149  Volume: 182.625
  Hydrophobic surface: 259.967  Hydrophilic surface: 142.846
 
 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:


MMs00022792
ALFAAESAR-ZINC02169163