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NCID-ZINC04537776

 MMsINC code: MMs02390702
Type: Neutral
Formula: C10H11FN4O4S
SMILES:   S=C1N=C(F)Nc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H11FN4O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,20)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.286 g/mol  logS: -2.35138  SlogP: -0.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873423  Sterimol/B1: 3.36171  Sterimol/B2: 3.45806  Sterimol/B3: 3.4771
  Sterimol/B4: 5.65654  Sterimol/L: 13.2179 
 
 Surface and Volume Properties
  Accessible surface: 460.267  Positive charged surface: 262.618  Negative charged surface: 197.65  Volume: 232
  Hydrophobic surface: 134.246  Hydrophilic surface: 326.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02390703
NCID-ZINC04537776