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PUBCHEM-ZINC06017626

 MMsINC code: MMs03493493
Type: Ionized
Formula: C27H31FN5O2S+
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ccc(F)cc1)c1c
cc(cc1)C
InChI:   InChI=1/C27H30FN5O2S/c1-20-3-10-24(11-4-20)36(34,35)30-22-7-12-26-25(19-22)29-27(31(26)2)13-14-32-15-17-33(18-16-32)23-8-5-21(28)6-9-23/h3-12,19,30H,13-18H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.642 g/mol  logS: -5.74027  SlogP: 3.12839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589735  Sterimol/B1: 2.24736  Sterimol/B2: 2.63178  Sterimol/B3: 6.506
  Sterimol/B4: 9.43863  Sterimol/L: 22.4458 
 
 Surface and Volume Properties
  Accessible surface: 828.487  Positive charged surface: 535.938  Negative charged surface: 292.549  Volume: 482.75
  Hydrophobic surface: 694.54  Hydrophilic surface: 133.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03493492
PUBCHEM-ZINC06017626