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ENAMINE-ZINC03232906

 MMsINC code: MMs01320072
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1c(ccc1C)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C15H21NO3S/c1-10-5-4-6-11(2)16(10)14(17)9-19-15(18)13-8-7-12(3)20-13/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.36182  SlogP: 3.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429731  Sterimol/B1: 3.46378  Sterimol/B2: 3.51304  Sterimol/B3: 3.66587
  Sterimol/B4: 5.55303  Sterimol/L: 16.6122 
 
 Surface and Volume Properties
  Accessible surface: 541.628  Positive charged surface: 333.915  Negative charged surface: 207.713  Volume: 285
  Hydrophobic surface: 444.714  Hydrophilic surface: 96.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.