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NANOSIN-ZINC00934377

 MMsINC code: MMs02193194
Type: Neutral
Formula: C19H20BrN3O4S
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)cc1
InChI:   InChI=1/C19H20BrN3O4S/c20-16-6-9-18(24)15(12-16)13-21-22-19(25)14-4-7-17(8-5-14)28(26,27)23-10-2-1-3-11-23/h4-9,12-13,24H,1-3,10-11H2,(H,22,25)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.356 g/mol  logS: -4.9343  SlogP: 3.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326803  Sterimol/B1: 2.4423  Sterimol/B2: 3.85611  Sterimol/B3: 4.29826
  Sterimol/B4: 7.11268  Sterimol/L: 21.299 
 
 Surface and Volume Properties
  Accessible surface: 680.585  Positive charged surface: 366.651  Negative charged surface: 313.934  Volume: 379.75
  Hydrophobic surface: 525.498  Hydrophilic surface: 155.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.