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AURORAFEINCHEMIE-ZINC04301488

 MMsINC code: MMs00469393
Type: Neutral
Formula: C14H24N2O3S
SMILES:   S(CCC(NC(=O)NCCC=1CCCCC=1)C(O)=O)C
InChI:   InChI=1/C14H24N2O3S/c1-20-10-8-12(13(17)18)16-14(19)15-9-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10H2,1H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=5.46663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -2.76117  SlogP: 2.3824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0426225  Sterimol/B1: 2.03315  Sterimol/B2: 3.38265  Sterimol/B3: 3.50928
  Sterimol/B4: 9.07628  Sterimol/L: 17.2346 
 
 Surface and Volume Properties
  Accessible surface: 592.624  Positive charged surface: 406.737  Negative charged surface: 185.887  Volume: 295.75
  Hydrophobic surface: 398.215  Hydrophilic surface: 194.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00469394
AURORAFEINCHEMIE-ZINC04301488