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PUBCHEM-ZINC00254231

 MMsINC code: MMs02646133
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S1CC(N(C(=O)c2occc2)C1CCC)C(=O)NCC(C)C
InChI:   InChI=1/C16H24N2O3S/c1-4-6-14-18(16(20)13-7-5-8-21-13)12(10-22-14)15(19)17-9-11(2)3/h5,7-8,11-12,14H,4,6,9-10H2,1-3H3,(H,17,19)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -4.14556  SlogP: 2.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168434  Sterimol/B1: 2.40152  Sterimol/B2: 2.41901  Sterimol/B3: 6.14234
  Sterimol/B4: 10.6319  Sterimol/L: 13.7643 
 
 Surface and Volume Properties
  Accessible surface: 582.905  Positive charged surface: 376.232  Negative charged surface: 206.672  Volume: 318.875
  Hydrophobic surface: 437.835  Hydrophilic surface: 145.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.