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ENAMINE-ZINC03455194

 MMsINC code: MMs01453553
Type: Neutral
Formula: C18H23BrN4O4S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)CN2C(=O)C3(NC2=O)CCCC3)ccc1
InChI:   InChI=1/C18H23BrN4O4S/c19-14-4-3-5-15(12-14)28(26,27)22-10-8-21(9-11-22)13-23-16(24)18(20-17(23)25)6-1-2-7-18/h3-5,12H,1-2,6-11,13H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.376 g/mol  logS: -3.54093  SlogP: 1.5775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109644  Sterimol/B1: 2.54821  Sterimol/B2: 4.26145  Sterimol/B3: 5.40274
  Sterimol/B4: 7.5108  Sterimol/L: 17.5172 
 
 Surface and Volume Properties
  Accessible surface: 650.324  Positive charged surface: 367.242  Negative charged surface: 283.082  Volume: 380.5
  Hydrophobic surface: 498.266  Hydrophilic surface: 152.058
 
 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.