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NCID-ZINC01563330

 MMsINC code: MMs02225130
Type: Neutral
Formula: C8H11NS
SMILES:   S(NCC)c1ccccc1
InChI:   InChI=1/C8H11NS/c1-2-9-10-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -2.43078  SlogP: 2.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199655  Sterimol/B1: 2.46773  Sterimol/B2: 2.75247  Sterimol/B3: 3.47714
  Sterimol/B4: 4.41561  Sterimol/L: 12.4447 
 
 Surface and Volume Properties
  Accessible surface: 365.542  Positive charged surface: 214.732  Negative charged surface: 150.81  Volume: 161.25
  Hydrophobic surface: 330.8  Hydrophilic surface: 34.742
 
 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.