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CHEMBLOCK-ZINC01421063

 MMsINC code: MMs00518494
Type: Neutral
Formula: C20H16N4S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=S)Nc2cccnc2)cc1)C
InChI:   InChI=1/C20H16N4S2/c1-13-4-9-17-18(11-13)26-19(24-17)14-5-7-15(8-6-14)22-20(25)23-16-3-2-10-21-12-16/h2-12H,1H3,(H2,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.508 g/mol  logS: -7.05524  SlogP: 5.47562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018995  Sterimol/B1: 2.75049  Sterimol/B2: 3.0176  Sterimol/B3: 3.44572
  Sterimol/B4: 5.93028  Sterimol/L: 21.3074 
 
 Surface and Volume Properties
  Accessible surface: 636.521  Positive charged surface: 369.958  Negative charged surface: 266.563  Volume: 346.5
  Hydrophobic surface: 509.944  Hydrophilic surface: 126.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.