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PUBCHEM-ZINC00344373

 MMsINC code: MMs02659902
Type: Neutral
Formula: C9H11NOS
SMILES:   s1cccc1C(=O)N1CCCC1
InChI:   InChI=1/C9H11NOS/c11-9(8-4-3-7-12-8)10-5-1-2-6-10/h3-4,7H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -1.78407  SlogP: 1.9841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464133  Sterimol/B1: 2.75066  Sterimol/B2: 2.93703  Sterimol/B3: 3.61397
  Sterimol/B4: 4.11077  Sterimol/L: 11.9946 
 
 Surface and Volume Properties
  Accessible surface: 365.809  Positive charged surface: 225.25  Negative charged surface: 140.559  Volume: 172.5
  Hydrophobic surface: 327.668  Hydrophilic surface: 38.141
 
 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.