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ENAMINE-ZINC03501662

 MMsINC code: MMs01477020
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(C(C(=O)c1ccc(cc1)C)C)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C18H18N4O2S/c1-12-4-6-14(7-5-12)17(23)13(2)25-18-19-20-21-22(18)15-8-10-16(24-3)11-9-15/h4-11,13H,1-3H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.62723  SlogP: 3.34282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397591  Sterimol/B1: 2.53002  Sterimol/B2: 4.07908  Sterimol/B3: 4.99642
  Sterimol/B4: 6.28611  Sterimol/L: 18.7954 
 
 Surface and Volume Properties
  Accessible surface: 611.715  Positive charged surface: 326.16  Negative charged surface: 252.232  Volume: 331.375
  Hydrophobic surface: 495.708  Hydrophilic surface: 116.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.