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ENAMINE-ZINC06086472

 MMsINC code: MMs01655218
Type: Neutral
Formula: C18H21N5O3S2
SMILES:   s1c(nnc1SCC=1NC(=O)NC(C)C=1C(OCC)=O)NCc1ccccc1
InChI:   InChI=1/C18H21N5O3S2/c1-3-26-15(24)14-11(2)20-16(25)21-13(14)10-27-18-23-22-17(28-18)19-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,19,22)(H2,20,21,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=22.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.53 g/mol  logS: -6.31677  SlogP: 3.0272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242231  Sterimol/B1: 2.44309  Sterimol/B2: 3.27665  Sterimol/B3: 4.47003
  Sterimol/B4: 9.50003  Sterimol/L: 20.6166 
 
 Surface and Volume Properties
  Accessible surface: 698.226  Positive charged surface: 398.561  Negative charged surface: 299.665  Volume: 375.375
  Hydrophobic surface: 432.267  Hydrophilic surface: 265.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.