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PUBCHEM-ZINC05501633

 MMsINC code: MMs03289010
Type: Neutral
Formula: C10H15NOS
SMILES:   s1cccc1C(=O)NC(CC)CC
InChI:   InChI=1/C10H15NOS/c1-3-8(4-2)11-10(12)9-6-5-7-13-9/h5-8H,3-4H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.302 g/mol  logS: -2.39564  SlogP: 2.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104908  Sterimol/B1: 2.29478  Sterimol/B2: 2.54118  Sterimol/B3: 3.92091
  Sterimol/B4: 7.20823  Sterimol/L: 11.9951 
 
 Surface and Volume Properties
  Accessible surface: 412.12  Positive charged surface: 238.517  Negative charged surface: 173.603  Volume: 201.125
  Hydrophobic surface: 345.069  Hydrophilic surface: 67.051
 
 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.