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PUBCHEM-ZINC00409476

 MMsINC code: MMs02678022
Type: Neutral
Formula: C10H13NOS
SMILES:   s1cccc1C(=O)NC1CCCC1
InChI:   InChI=1/C10H13NOS/c12-10(9-6-3-7-13-9)11-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -2.2936  SlogP: 2.4205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885898  Sterimol/B1: 3.2346  Sterimol/B2: 3.637  Sterimol/B3: 3.72686
  Sterimol/B4: 3.78003  Sterimol/L: 12.9426 
 
 Surface and Volume Properties
  Accessible surface: 405.613  Positive charged surface: 233.234  Negative charged surface: 172.38  Volume: 190.875
  Hydrophobic surface: 368.562  Hydrophilic surface: 37.051
 
 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.