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ENAMINE-ZINC03590760

 MMsINC code: MMs01518792
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c(C)c(C)c(C(OCC(=O)NC2CCCCC2C)=O)c1NC(=O)C
InChI:   InChI=1/C18H26N2O4S/c1-10-7-5-6-8-14(10)20-15(22)9-24-18(23)16-11(2)12(3)25-17(16)19-13(4)21/h10,14H,5-9H2,1-4H3,(H,19,21)(H,20,22)/t10-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.26041  SlogP: 3.17504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570561  Sterimol/B1: 2.1374  Sterimol/B2: 3.91905  Sterimol/B3: 3.9545
  Sterimol/B4: 9.52833  Sterimol/L: 17.4811 
 
 Surface and Volume Properties
  Accessible surface: 661.439  Positive charged surface: 424.651  Negative charged surface: 236.788  Volume: 349.25
  Hydrophobic surface: 526.657  Hydrophilic surface: 134.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.