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PUBCHEM-ZINC02972702

 MMsINC code: MMs02970181
Type: Ionized
Formula: C25H31N4O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)c1cc(C)c(OC)cc
1
InChI:   InChI=1/C25H30N4O3S/c1-20-17-23(10-11-25(20)32-2)33(30,31)27-19-24(21-7-6-12-26-18-21)29-15-13-28(14-16-29)22-8-4-3-5-9-22/h3-12,17-18,24,27H,13-16,19H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.614 g/mol  logS: -3.68756  SlogP: 1.91882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130594  Sterimol/B1: 2.47862  Sterimol/B2: 6.14241  Sterimol/B3: 6.9771
  Sterimol/B4: 7.26704  Sterimol/L: 19.0414 
 
 Surface and Volume Properties
  Accessible surface: 761.817  Positive charged surface: 519.052  Negative charged surface: 242.765  Volume: 455.875
  Hydrophobic surface: 642.898  Hydrophilic surface: 118.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02970180
PUBCHEM-ZINC02972702