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CHEMDIV-ZINC06809633

 MMsINC code: MMs01037286
Type: Neutral
Formula: C13H12N4OS2
SMILES:   S1C=2N(N=C1SCC)C(=O)C(=NN=2)Cc1ccccc1
InChI:   InChI=1/C13H12N4OS2/c1-2-19-13-16-17-11(18)10(14-15-12(17)20-13)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -5.22547  SlogP: 2.55417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044449  Sterimol/B1: 3.05337  Sterimol/B2: 3.61877  Sterimol/B3: 3.61906
  Sterimol/B4: 5.36243  Sterimol/L: 17.4589 
 
 Surface and Volume Properties
  Accessible surface: 520.937  Positive charged surface: 267.806  Negative charged surface: 253.131  Volume: 266.75
  Hydrophobic surface: 311.133  Hydrophilic surface: 209.804
 
 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.