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NCID-ZINC01651335

 MMsINC code: MMs02290779
Type: Neutral
Formula: C17H16N4O2S
SMILES:   s1c2N=C3N(N=CN(C3)c3ccc(OC)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C17H16N4O2S/c1-10-11(2)24-16-15(10)17(22)21-14(19-16)8-20(9-18-21)12-4-6-13(23-3)7-5-12/h4-7,9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.407 g/mol  logS: -4.71696  SlogP: 3.32284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531409  Sterimol/B1: 2.18696  Sterimol/B2: 3.79926  Sterimol/B3: 5.30035
  Sterimol/B4: 5.41545  Sterimol/L: 17.8729 
 
 Surface and Volume Properties
  Accessible surface: 561.77  Positive charged surface: 343.277  Negative charged surface: 218.492  Volume: 308.625
  Hydrophobic surface: 457.467  Hydrophilic surface: 104.303
 
 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.