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MAYBRIDGE-ZINC04334743

 MMsINC code: MMs02167826
Type: Neutral
Formula: C18H19N5OS2
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)NNC(=S)NCc1ccccc1)C)C
InChI:   InChI=1/C18H19N5OS2/c1-10-8-11(2)21-17-13(10)14(19)15(26-17)16(24)22-23-18(25)20-9-12-6-4-3-5-7-12/h3-8H,9,19H2,1-2H3,(H,22,24)(H2,20,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.516 g/mol  logS: -6.12759  SlogP: 3.07084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318765  Sterimol/B1: 3.61712  Sterimol/B2: 3.61827  Sterimol/B3: 5.15413
  Sterimol/B4: 7.09732  Sterimol/L: 15.8925 
 
 Surface and Volume Properties
  Accessible surface: 660.49  Positive charged surface: 350.014  Negative charged surface: 304.425  Volume: 352
  Hydrophobic surface: 460.884  Hydrophilic surface: 199.606
 
 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.