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ENAMINE-ZINC03421782

 MMsINC code: MMs01432330
Type: Neutral
Formula: C18H19N5O2S
SMILES:   s1c(ccc1N1CCOCC1)\C=N\NC(=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C18H19N5O2S/c24-17(12-23-13-19-15-3-1-2-4-16(15)23)21-20-11-14-5-6-18(26-14)22-7-9-25-10-8-22/h1-6,11,13H,7-10,12H2,(H,21,24)/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.449 g/mol  logS: -4.21512  SlogP: 2.3511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506932  Sterimol/B1: 2.37037  Sterimol/B2: 3.34758  Sterimol/B3: 5.39854
  Sterimol/B4: 7.64028  Sterimol/L: 18.5222 
 
 Surface and Volume Properties
  Accessible surface: 648.323  Positive charged surface: 434.864  Negative charged surface: 213.459  Volume: 341.375
  Hydrophobic surface: 516.755  Hydrophilic surface: 131.568
 
 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.