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CHEMDIV-ZINC06818095

 MMsINC code: MMs01041625
Type: Neutral
Formula: C19H17N5O2S
SMILES:   S1c2n(N=C1NC(=O)c1ccccc1C)c(nn2)COc1ccc(cc1)C
InChI:   InChI=1/C19H17N5O2S/c1-12-7-9-14(10-8-12)26-11-16-21-22-19-24(16)23-18(27-19)20-17(25)15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,20,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.444 g/mol  logS: -6.24203  SlogP: 3.39514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303331  Sterimol/B1: 3.19096  Sterimol/B2: 3.49746  Sterimol/B3: 3.89612
  Sterimol/B4: 8.40385  Sterimol/L: 19.6531 
 
 Surface and Volume Properties
  Accessible surface: 651.187  Positive charged surface: 350.687  Negative charged surface: 300.5  Volume: 343.625
  Hydrophobic surface: 513.173  Hydrophilic surface: 138.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.