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PUBCHEM-ZINC05419845

 MMsINC code: MMs03263494
Type: Neutral
Formula: C9H13NOS
SMILES:   s1cccc1C(=O)NCCCC
InChI:   InChI=1/C9H13NOS/c1-2-3-6-10-9(11)8-5-4-7-12-8/h4-5,7H,2-3,6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.94906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.38188  SlogP: 2.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203519  Sterimol/B1: 2.37613  Sterimol/B2: 2.37615  Sterimol/B3: 3.11848
  Sterimol/B4: 4.43494  Sterimol/L: 14.5672 
 
 Surface and Volume Properties
  Accessible surface: 405.008  Positive charged surface: 240.099  Negative charged surface: 164.909  Volume: 183.5
  Hydrophobic surface: 333.874  Hydrophilic surface: 71.134
 
 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.