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NCID-ZINC01671805

 MMsINC code: MMs02307908
Type: Neutral
Formula: C10H15NS
SMILES:   S(CCCCC)c1ncccc1
InChI:   InChI=1/C10H15NS/c1-2-3-6-9-12-10-7-4-5-8-11-10/h4-5,7-8H,2-3,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.303 g/mol  logS: -3.01882  SlogP: 3.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209441  Sterimol/B1: 2.37501  Sterimol/B2: 2.37618  Sterimol/B3: 3.41613
  Sterimol/B4: 4.42914  Sterimol/L: 15.0101 
 
 Surface and Volume Properties
  Accessible surface: 424.45  Positive charged surface: 295.526  Negative charged surface: 128.923  Volume: 195.125
  Hydrophobic surface: 355.754  Hydrophilic surface: 68.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.