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CHEMDIV-ZINC07006391

 MMsINC code: MMs01071441
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S(CCC)C1=Nc2c(nn(c2)CC)C(=O)N1Cc1ccc(OC)cc1
InChI:   InChI=1/C18H22N4O2S/c1-4-10-25-18-19-15-12-21(5-2)20-16(15)17(23)22(18)11-13-6-8-14(24-3)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.29074  SlogP: 4.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112983  Sterimol/B1: 2.31552  Sterimol/B2: 3.50707  Sterimol/B3: 4.80669
  Sterimol/B4: 11.5177  Sterimol/L: 16.925 
 
 Surface and Volume Properties
  Accessible surface: 634.976  Positive charged surface: 452.274  Negative charged surface: 182.702  Volume: 344
  Hydrophobic surface: 477.129  Hydrophilic surface: 157.847
 
 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.