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CHEMBRIDGE-ZINC04012760

 MMsINC code: MMs00759202
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NCCCC)c1NC(=O)C
InChI:   InChI=1/C15H22N2O2S/c1-3-4-9-16-14(19)13-11-7-5-6-8-12(11)20-15(13)17-10(2)18/h3-9H2,1-2H3,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -3.83848  SlogP: 3.11514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666703  Sterimol/B1: 2.38897  Sterimol/B2: 4.22985  Sterimol/B3: 4.82385
  Sterimol/B4: 8.67212  Sterimol/L: 15.2481 
 
 Surface and Volume Properties
  Accessible surface: 563.641  Positive charged surface: 397.579  Negative charged surface: 166.062  Volume: 288.75
  Hydrophobic surface: 458.698  Hydrophilic surface: 104.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.