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FDA-ZINC03830446

 MMsINC code: MMs01726300
Type: Neutral
Formula: C18H23N9O4S3
SMILES:   s1cc(nc1N)CC(=O)NC1C2SCC(CSc3nnnn3CCN(C)C)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.639 g/mol  logS: -3.91128  SlogP: -0.38683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381439  Sterimol/B1: 2.39058  Sterimol/B2: 3.00964  Sterimol/B3: 5.74165
  Sterimol/B4: 7.77457  Sterimol/L: 22.075 
 
 Surface and Volume Properties
  Accessible surface: 786.768  Positive charged surface: 467.241  Negative charged surface: 259.261  Volume: 437.25
  Hydrophobic surface: 434.869  Hydrophilic surface: 351.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.