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PUBCHEM-ZINC05163070

 MMsINC code: MMs03218620
Type: Neutral
Formula: C13H18FN5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCCF
InChI:   InChI=1/C13H18FN5O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.68256  SlogP: 0.216  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375345  Sterimol/B1: 2.16579  Sterimol/B2: 4.00686  Sterimol/B3: 5.23486
  Sterimol/B4: 5.5125  Sterimol/L: 17.2411 
 
 Surface and Volume Properties
  Accessible surface: 575.635  Positive charged surface: 427.481  Negative charged surface: 148.154  Volume: 293.875
  Hydrophobic surface: 271.735  Hydrophilic surface: 303.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03218621
PUBCHEM-ZINC05163070