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NCID-ZINC04887720

 MMsINC code: MMs02413023
Type: Neutral
Formula: C7H7NOS
SMILES:   S(=O)=Nc1ccc(cc1)C
InChI:   InChI=1/C7H7NOS/c1-6-2-4-7(5-3-6)8-10-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.205 g/mol  logS: -2.58278  SlogP: 2.34332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162745  Sterimol/B1: 2.33384  Sterimol/B2: 2.51219  Sterimol/B3: 3.38595
  Sterimol/B4: 4.14872  Sterimol/L: 11.5923 
 
 Surface and Volume Properties
  Accessible surface: 330.288  Positive charged surface: 176.231  Negative charged surface: 154.057  Volume: 139
  Hydrophobic surface: 218.362  Hydrophilic surface: 111.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.