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PUBCHEM-ZINC00573324

 MMsINC code: MMs02707410
Type: Neutral
Formula: C9H13NOS
SMILES:   s1cccc1C(=O)N(CC)CC
InChI:   InChI=1/C9H13NOS/c1-3-10(4-2)9(11)8-6-5-7-12-8/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.275 g/mol  logS: -1.88611  SlogP: 2.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100988  Sterimol/B1: 2.27152  Sterimol/B2: 2.97132  Sterimol/B3: 3.55585
  Sterimol/B4: 5.55638  Sterimol/L: 11.737 
 
 Surface and Volume Properties
  Accessible surface: 373.108  Positive charged surface: 224.494  Negative charged surface: 148.614  Volume: 180.375
  Hydrophobic surface: 300.433  Hydrophilic surface: 72.675
 
 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.