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NCID-ZINC01652536

 MMsINC code: MMs02291737
Type: Neutral
Formula: C20H15N5OS2
SMILES:   S=C1N=C(NC(=S)N)c2c(n(cc2-c2ccccc2)C(=O)c2ccccc2)N1
InChI:   InChI=1/C20H15N5OS2/c21-19(27)22-16-15-14(12-7-3-1-4-8-12)11-25(17(15)24-20(28)23-16)18(26)13-9-5-2-6-10-13/h1-11H,(H4,21,22,23,24,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -7.88562  SlogP: 3.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946974  Sterimol/B1: 2.79648  Sterimol/B2: 4.24466  Sterimol/B3: 4.52446
  Sterimol/B4: 9.98379  Sterimol/L: 15.3605 
 
 Surface and Volume Properties
  Accessible surface: 629.198  Positive charged surface: 289.379  Negative charged surface: 339.818  Volume: 360.75
  Hydrophobic surface: 368.231  Hydrophilic surface: 260.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.