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ASINEX-ZINC04856431

 MMsINC code: MMs00385176
Type: Neutral
Formula: C15H16BrN5O2S
SMILES:   Brc1cc2c(n(c3nc(SCC(=O)NCCOC)nnc23)C)cc1
InChI:   InChI=1/C15H16BrN5O2S/c1-21-11-4-3-9(16)7-10(11)13-14(21)18-15(20-19-13)24-8-12(22)17-5-6-23-2/h3-4,7H,5-6,8H2,1-2H3,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.296 g/mol  logS: -6.07319  SlogP: 2.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105644  Sterimol/B1: 2.09685  Sterimol/B2: 2.7811  Sterimol/B3: 3.08906
  Sterimol/B4: 8.98877  Sterimol/L: 19.7913 
 
 Surface and Volume Properties
  Accessible surface: 636.298  Positive charged surface: 382.555  Negative charged surface: 248.182  Volume: 329.75
  Hydrophobic surface: 487.78  Hydrophilic surface: 148.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.