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ALFAAESAR-ZINC02472843

 MMsINC code: MMs00023190
Type: Ionized
Formula: C10H14NO2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCCC
InChI:   InChI=1/C10H14NO2S/c1-2-3-4-9-5-7-10(8-6-9)14(11,12)13/h5-8H,2-4H2,1H3,(H-,11,12,13)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -3.65546  SlogP: 2.00077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759893  Sterimol/B1: 2.49713  Sterimol/B2: 3.67561  Sterimol/B3: 3.68447
  Sterimol/B4: 4.12334  Sterimol/L: 14.6659 
 
 Surface and Volume Properties
  Accessible surface: 430.167  Positive charged surface: 233.903  Negative charged surface: 196.264  Volume: 201.625
  Hydrophobic surface: 305.825  Hydrophilic surface: 124.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs00023189
ALFAAESAR-ZINC02472843