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ENAMINE-ZINC03465700

 MMsINC code: MMs01459465
Type: Neutral
Formula: C18H20N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NCCOC)n1Cc1ccccc1
InChI:   InChI=1/C18H20N4O2S2/c1-24-10-9-19-16(23)13-26-18-21-20-17(15-8-5-11-25-15)22(18)12-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.516 g/mol  logS: -5.89185  SlogP: 3.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347991  Sterimol/B1: 2.95387  Sterimol/B2: 3.71069  Sterimol/B3: 4.00336
  Sterimol/B4: 7.69014  Sterimol/L: 19.5983 
 
 Surface and Volume Properties
  Accessible surface: 661.476  Positive charged surface: 415.642  Negative charged surface: 245.834  Volume: 359.5
  Hydrophobic surface: 535.643  Hydrophilic surface: 125.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.