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ENAMINE-ZINC04549173

 MMsINC code: MMs01546898
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H22N4O2S/c1-11(2)22-17(14-6-8-15(23-5)9-7-14)19-20-18(22)25-10-16-12(3)21-24-13(16)4/h6-9,11H,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -5.93202  SlogP: 4.79364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892859  Sterimol/B1: 2.44373  Sterimol/B2: 2.87299  Sterimol/B3: 6.06789
  Sterimol/B4: 6.67927  Sterimol/L: 18.8745 
 
 Surface and Volume Properties
  Accessible surface: 625.586  Positive charged surface: 380.174  Negative charged surface: 245.412  Volume: 343.625
  Hydrophobic surface: 497.811  Hydrophilic surface: 127.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.