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ACROSORGANICS-ZINC04244883

 MMsINC code: MMs00016818
Type: Neutral
Formula: C7H9NS
SMILES:   S(C)c1ccc(N)cc1
InChI:   InChI=1/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.222 g/mol  logS: -2.12716  SlogP: 1.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144292  Sterimol/B1: 2.37433  Sterimol/B2: 2.37606  Sterimol/B3: 3.43562
  Sterimol/B4: 4.38751  Sterimol/L: 11.1578 
 
 Surface and Volume Properties
  Accessible surface: 321.521  Positive charged surface: 179.848  Negative charged surface: 141.673  Volume: 139.5
  Hydrophobic surface: 217.502  Hydrophilic surface: 104.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.