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PUBCHEM-ZINC05163063

 MMsINC code: MMs03218612
Type: Ionized
Formula: C13H17FN5O3S-
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)CCCF
InChI:   InChI=1/C13H17FN5O3S/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/h5-7,9-10,13,20H,1-4H2,(H2,15,16,17)/q-1/t7-,9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -2.75408  SlogP: 0.6542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0747719  Sterimol/B1: 2.52546  Sterimol/B2: 3.48677  Sterimol/B3: 5.86726
  Sterimol/B4: 6.36633  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 574.67  Positive charged surface: 394.509  Negative charged surface: 180.161  Volume: 291.25
  Hydrophobic surface: 278.799  Hydrophilic surface: 295.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03218611
PUBCHEM-ZINC05163063