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PUBCHEM-ZINC05582427

 MMsINC code: MMs03313732
Type: Neutral
Formula: C10H13NOS
SMILES:   s1cccc1CC(=O)N1CCCC1
InChI:   InChI=1/C10H13NOS/c12-10(11-5-1-2-6-11)8-9-4-3-7-13-9/h3-4,7H,1-2,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -1.84554  SlogP: 1.91297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789149  Sterimol/B1: 2.6396  Sterimol/B2: 3.42932  Sterimol/B3: 3.46549
  Sterimol/B4: 4.47081  Sterimol/L: 13.0089 
 
 Surface and Volume Properties
  Accessible surface: 409.394  Positive charged surface: 261.268  Negative charged surface: 148.126  Volume: 191.125
  Hydrophobic surface: 379.7  Hydrophilic surface: 29.694
 
 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.