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CHEMBRIDGE-ZINC00527921

 MMsINC code: MMs00631059
Type: Neutral
Formula: C15H14N4S
SMILES:   S=C(Nc1c2c(ccc1)cccc2)Nc1[nH]nc(c1)C
InChI:   InChI=1/C15H14N4S/c1-10-9-14(19-18-10)17-15(20)16-13-8-4-6-11-5-2-3-7-12(11)13/h2-9H,1H3,(H3,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -5.40726  SlogP: 3.68022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625188  Sterimol/B1: 2.41323  Sterimol/B2: 4.00702  Sterimol/B3: 4.41111
  Sterimol/B4: 5.35114  Sterimol/L: 15.7917 
 
 Surface and Volume Properties
  Accessible surface: 508.818  Positive charged surface: 275.179  Negative charged surface: 222.568  Volume: 264.75
  Hydrophobic surface: 372.208  Hydrophilic surface: 136.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.