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ENAMINE-ZINC01865429

 MMsINC code: MMs01245141
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1C)C
InChI:   InChI=1/C9H13NO2S/c1-7-4-5-8(2)9(6-7)13(11,12)10-3/h4-6,10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.85725  SlogP: 1.21154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163345  Sterimol/B1: 2.97796  Sterimol/B2: 3.27879  Sterimol/B3: 4.00769
  Sterimol/B4: 5.76153  Sterimol/L: 10.4027 
 
 Surface and Volume Properties
  Accessible surface: 386.616  Positive charged surface: 237.93  Negative charged surface: 148.686  Volume: 184.75
  Hydrophobic surface: 306.739  Hydrophilic surface: 79.877
 
 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.