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ACROSORGANICS-ZINC00001644

 MMsINC code: MMs00002632
Type: Ionized
Formula: C7H10N2O2S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C7H9N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H-,9,10,11)/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.235 g/mol  logS: -1.27641  SlogP: -0.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890557  Sterimol/B1: 2.48979  Sterimol/B2: 2.65102  Sterimol/B3: 3.43175
  Sterimol/B4: 4.8777  Sterimol/L: 11.8347 
 
 Surface and Volume Properties
  Accessible surface: 364.347  Positive charged surface: 204.797  Negative charged surface: 159.55  Volume: 161.75
  Hydrophobic surface: 180.125  Hydrophilic surface: 184.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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:


MMs00002631
ACROSORGANICS-ZINC00001644