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ALFAAESAR-ZINC02022077

 MMsINC code: MMs00022380
Type: Neutral
Formula: C7H9NO3S
SMILES:   S(O)(=O)(=O)c1ccc(NC)cc1
InChI:   InChI=1/C7H9NO3S/c1-8-6-2-4-7(5-3-6)12(9,10)11/h2-5,8H,1H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.219 g/mol  logS: -1.23141  SlogP: 0.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386296  Sterimol/B1: 2.78822  Sterimol/B2: 2.81884  Sterimol/B3: 3.03545
  Sterimol/B4: 4.51791  Sterimol/L: 12.0658 
 
 Surface and Volume Properties
  Accessible surface: 362.667  Positive charged surface: 205.544  Negative charged surface: 157.123  Volume: 156.5
  Hydrophobic surface: 217.622  Hydrophilic surface: 145.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00022381
ALFAAESAR-ZINC02022077