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ENAMINE-ZINC02621234

 MMsINC code: MMs01255512
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(Cc1cc(ccc1OC)C(=O)C)c1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C18H18N4O2S/c1-12-5-4-6-16(9-12)22-18(19-20-21-22)25-11-15-10-14(13(2)23)7-8-17(15)24-3/h4-10H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.28094  SlogP: 3.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127579  Sterimol/B1: 3.01776  Sterimol/B2: 5.74866  Sterimol/B3: 5.96107
  Sterimol/B4: 6.59293  Sterimol/L: 16.6879 
 
 Surface and Volume Properties
  Accessible surface: 622.726  Positive charged surface: 342.404  Negative charged surface: 246.537  Volume: 329.75
  Hydrophobic surface: 508.403  Hydrophilic surface: 114.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.