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PUBCHEM-ZINC05467775

 MMsINC code: MMs03278250
Type: Neutral
Formula: C9H13NOS
SMILES:   s1cccc1C(=O)NC(CC)C
InChI:   InChI=1/C9H13NOS/c1-3-7(2)10-9(11)8-5-4-6-12-8/h4-7H,3H2,1-2H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.83805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -2.19387  SlogP: 2.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995046  Sterimol/B1: 2.25491  Sterimol/B2: 2.53901  Sterimol/B3: 3.94094
  Sterimol/B4: 5.87295  Sterimol/L: 12.0354 
 
 Surface and Volume Properties
  Accessible surface: 395.568  Positive charged surface: 217.523  Negative charged surface: 178.045  Volume: 183.875
  Hydrophobic surface: 319.631  Hydrophilic surface: 75.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.