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IBS-ZINC02328980

 MMsINC code: MMs01833860
Type: Neutral
Formula: C25H25N4O5S+
SMILES:   S(=O)(=O)(NC1=C([n+]2ccn(c2)CCCC)C(=O)c2c(cccc2)C1=O)c1ccc(N
C(=O)C)cc1
InChI:   InChI=1/C25H24N4O5S/c1-3-4-13-28-14-15-29(16-28)23-22(24(31)20-7-5-6-8-21(20)25(23)32)27-35(33,34)19-11-9-18(10-12-19)26-17(2)30/h5-12,14-16H,3-4,13H2,1-2H3,(H-,26,27,30,32)/p+1

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Potential Energy
Epot(MMFF94)=176.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.564 g/mol  logS: -5.82862  SlogP: 3.0268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151715  Sterimol/B1: 2.7267  Sterimol/B2: 4.75927  Sterimol/B3: 7.51743
  Sterimol/B4: 8.2539  Sterimol/L: 19.2224 
 
 Surface and Volume Properties
  Accessible surface: 768.982  Positive charged surface: 487.478  Negative charged surface: 281.505  Volume: 441.125
  Hydrophobic surface: 544.959  Hydrophilic surface: 224.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.