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MAYBRIDGE-ZINC04245587

 MMsINC code: MMs02162576
Type: Neutral
Formula: C10H9NS
SMILES:   s1cccc1-c1cc(N)ccc1
InChI:   InChI=1/C10H9NS/c11-9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -3.15469  SlogP: 2.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.30557e-07  Sterimol/B1: 2.17701  Sterimol/B2: 2.19299  Sterimol/B3: 2.51708
  Sterimol/B4: 5.78333  Sterimol/L: 11.6416 
 
 Surface and Volume Properties
  Accessible surface: 364.569  Positive charged surface: 178.187  Negative charged surface: 186.382  Volume: 175
  Hydrophobic surface: 304.151  Hydrophilic surface: 60.418
 
 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.