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NCID-ZINC01555967

 MMsINC code: MMs02219558
Type: Neutral
Formula: C7H9NOS
SMILES:   S(=O)(=[NH])(C)c1ccccc1
InChI:   InChI=1/C7H9NOS/c1-10(8,9)7-5-3-2-4-6-7/h2-6,8H,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.65498  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126531  Sterimol/B1: 2.13751  Sterimol/B2: 3.24814  Sterimol/B3: 4.1059
  Sterimol/B4: 4.33352  Sterimol/L: 10.407 
 
 Surface and Volume Properties
  Accessible surface: 331.14  Positive charged surface: 170.884  Negative charged surface: 160.257  Volume: 146
  Hydrophobic surface: 253.663  Hydrophilic surface: 77.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.