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ENAMINE-ZINC04485144

 MMsINC code: MMs01541331
Type: Neutral
Formula: C18H13N3O2S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C18H13N3O2S/c22-18(15-10-21-9-5-4-8-16(21)20-15)23-11-14-12-24-17(19-14)13-6-2-1-3-7-13/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.387 g/mol  logS: -4.62648  SlogP: 4.1275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146808  Sterimol/B1: 2.37493  Sterimol/B2: 2.37518  Sterimol/B3: 4.23201
  Sterimol/B4: 4.40218  Sterimol/L: 20.6298 
 
 Surface and Volume Properties
  Accessible surface: 598.238  Positive charged surface: 304.143  Negative charged surface: 294.095  Volume: 307.875
  Hydrophobic surface: 505.241  Hydrophilic surface: 92.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.