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ENAMINE-ZINC06587040

 MMsINC code: MMs01678823
Type: Neutral
Formula: C17H23N6O3S+
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C([NH+]2CCN(CC2)c2ncccn2)C)cc1
InChI:   InChI=1/C17H22N6O3S/c1-13(16(24)21-14-3-5-15(6-4-14)27(18,25)26)22-9-11-23(12-10-22)17-19-7-2-8-20-17/h2-8,13H,9-12H2,1H3,(H,21,24)(H2,18,25,26)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.476 g/mol  logS: -3.38948  SlogP: -1.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410422  Sterimol/B1: 2.18037  Sterimol/B2: 2.21369  Sterimol/B3: 5.30524
  Sterimol/B4: 6.12069  Sterimol/L: 21.0689 
 
 Surface and Volume Properties
  Accessible surface: 652.681  Positive charged surface: 449.133  Negative charged surface: 203.548  Volume: 357.375
  Hydrophobic surface: 422.696  Hydrophilic surface: 229.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01678825
ENAMINE-ZINC06587040


MMs01678824
ENAMINE-ZINC06587040