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NCID-ZINC01666837

 MMsINC code: MMs02302963
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(NC(C)C)c1ccccc1
InChI:   InChI=1/C9H13NO2S/c1-8(2)10-13(11,12)9-6-4-3-5-7-9/h3-8,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.28216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.87728  SlogP: 1.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211312  Sterimol/B1: 3.46169  Sterimol/B2: 3.47344  Sterimol/B3: 4.4278
  Sterimol/B4: 5.04348  Sterimol/L: 11.2793 
 
 Surface and Volume Properties
  Accessible surface: 388.901  Positive charged surface: 215.001  Negative charged surface: 173.9  Volume: 187.75
  Hydrophobic surface: 271.931  Hydrophilic surface: 116.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.