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PUBCHEM-ZINC02746743

 MMsINC code: MMs02915611
Type: Neutral
Formula: C12H20N2O2S
SMILES:   S(CCC(=O)NC1CC1)CCC(=O)NC1CC1
InChI:   InChI=1/C12H20N2O2S/c15-11(13-9-1-2-9)5-7-17-8-6-12(16)14-10-3-4-10/h9-10H,1-8H2,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.37 g/mol  logS: -1.79616  SlogP: 1.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197084  Sterimol/B1: 2.2447  Sterimol/B2: 3.05983  Sterimol/B3: 3.33671
  Sterimol/B4: 3.61418  Sterimol/L: 19.4293 
 
 Surface and Volume Properties
  Accessible surface: 555.924  Positive charged surface: 385.554  Negative charged surface: 170.37  Volume: 260.375
  Hydrophobic surface: 342.37  Hydrophilic surface: 213.554
 
 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.