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IFLAB-ZINC04251135

 MMsINC code: MMs02031162
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(CC=1NC(=O)c2c(N=1)cccc2)c1nccn1C
InChI:   InChI=1/C13H12N4OS/c1-17-7-6-14-13(17)19-8-11-15-10-5-3-2-4-9(10)12(18)16-11/h2-7H,8H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -4.10716  SlogP: 2.345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00663808  Sterimol/B1: 2.37547  Sterimol/B2: 2.40494  Sterimol/B3: 2.51316
  Sterimol/B4: 6.79209  Sterimol/L: 15.7899 
 
 Surface and Volume Properties
  Accessible surface: 495.465  Positive charged surface: 334.872  Negative charged surface: 160.592  Volume: 247.625
  Hydrophobic surface: 354.16  Hydrophilic surface: 141.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.