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ENAMINE-ZINC03223000

 MMsINC code: MMs01314550
Type: Neutral
Formula: C12H23NOS
SMILES:   S(C(CC)C)CC(=O)N1CCC(CC1)C
InChI:   InChI=1/C12H23NOS/c1-4-11(3)15-9-12(14)13-7-5-10(2)6-8-13/h10-11H,4-9H2,1-3H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.388 g/mol  logS: -2.77456  SlogP: 2.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545436  Sterimol/B1: 2.83354  Sterimol/B2: 3.26291  Sterimol/B3: 3.47682
  Sterimol/B4: 5.29356  Sterimol/L: 15.5421 
 
 Surface and Volume Properties
  Accessible surface: 480.311  Positive charged surface: 358.88  Negative charged surface: 121.431  Volume: 244.875
  Hydrophobic surface: 367.012  Hydrophilic surface: 113.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.