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ENAMINE-ZINC03395842

 MMsINC code: MMs01416900
Type: Neutral
Formula: C18H24N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)NCC2OCCC2)=O)c1NC(=O)C
InChI:   InChI=1/C18H24N2O5S/c1-11(21)20-17-16(13-6-2-3-7-14(13)26-17)18(23)25-10-15(22)19-9-12-5-4-8-24-12/h12H,2-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.89747  SlogP: 2.03724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421752  Sterimol/B1: 2.27274  Sterimol/B2: 3.22775  Sterimol/B3: 4.19078
  Sterimol/B4: 10.7912  Sterimol/L: 18.5227 
 
 Surface and Volume Properties
  Accessible surface: 669.511  Positive charged surface: 476.042  Negative charged surface: 193.469  Volume: 349.875
  Hydrophobic surface: 536.946  Hydrophilic surface: 132.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.