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PUBCHEM-ZINC05419326

 MMsINC code: MMs03263201
Type: Neutral
Formula: C14H23N6O3S+
SMILES:   [S+](CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(CCCN)C
InChI:   InChI=1/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.443 g/mol  logS: -1.91985  SlogP: -1.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614225  Sterimol/B1: 2.76968  Sterimol/B2: 3.08112  Sterimol/B3: 4.72954
  Sterimol/B4: 6.12089  Sterimol/L: 18.4263 
 
 Surface and Volume Properties
  Accessible surface: 598.674  Positive charged surface: 480.586  Negative charged surface: 118.089  Volume: 321.5
  Hydrophobic surface: 259.356  Hydrophilic surface: 339.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs03263202
PUBCHEM-ZINC05419326