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PUBCHEM-ZINC05431001

 MMsINC code: MMs03267889
Type: Neutral
Formula: C8H11NOS
SMILES:   s1cccc1C(=O)NCCC
InChI:   InChI=1/C8H11NOS/c1-2-5-9-8(10)7-4-3-6-11-7/h3-4,6H,2,5H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.97087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.248 g/mol  logS: -1.86666  SlogP: 1.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207115  Sterimol/B1: 2.3748  Sterimol/B2: 2.37644  Sterimol/B3: 3.65536
  Sterimol/B4: 3.75882  Sterimol/L: 13.1979 
 
 Surface and Volume Properties
  Accessible surface: 374.098  Positive charged surface: 211.911  Negative charged surface: 162.187  Volume: 167.25
  Hydrophobic surface: 302.562  Hydrophilic surface: 71.536
 
 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.