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PUBCHEM-ZINC00336010

 MMsINC code: MMs02657770
Type: Neutral
Formula: C7H9NOS
SMILES:   S(=O)(C)c1cc(N)ccc1
InChI:   InChI=1/C7H9NOS/c1-10(9)7-4-2-3-6(8)5-7/h2-5H,8H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.221 g/mol  logS: -1.39593  SlogP: 1.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876016  Sterimol/B1: 2.0656  Sterimol/B2: 3.53124  Sterimol/B3: 3.94528
  Sterimol/B4: 4.59579  Sterimol/L: 10.3822 
 
 Surface and Volume Properties
  Accessible surface: 333.633  Positive charged surface: 206.774  Negative charged surface: 126.859  Volume: 145.125
  Hydrophobic surface: 218.919  Hydrophilic surface: 114.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.