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FDA-ZINC03830445

 MMsINC code: MMs01726299
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)=118.968 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: 0.0388867  Sterimol/B1: 2.43896  Sterimol/B2: 3.42161  Sterimol/B3: 5.14323
  Sterimol/B4: 7.73763  Sterimol/L: 22.8401 
 
 Surface and Volume Properties
  Accessible surface: 786.336  Positive charged surface: 469.572  Negative charged surface: 248.871  Volume: 433.5
  Hydrophobic surface: 445.132  Hydrophilic surface: 341.204
 
 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.