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ENAMINE-ZINC03301820

 MMsINC code: MMs01358997
Type: Neutral
Formula: C18H22N4O3S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccccc1C(OC)=O)NC1CCCCC1
InChI:   InChI=1/C18H22N4O3S2/c1-25-16(24)13-9-5-6-10-14(13)20-15(23)11-26-18-22-21-17(27-18)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=67.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.531 g/mol  logS: -6.59199  SlogP: 3.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264593  Sterimol/B1: 2.1231  Sterimol/B2: 3.22605  Sterimol/B3: 4.66714
  Sterimol/B4: 8.86948  Sterimol/L: 20.6928 
 
 Surface and Volume Properties
  Accessible surface: 701.666  Positive charged surface: 453.13  Negative charged surface: 248.536  Volume: 369.625
  Hydrophobic surface: 537.108  Hydrophilic surface: 164.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.