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NCID-ZINC01714275

 MMsINC code: MMs02340537
Type: Neutral
Formula: C7H9FN4O2S
SMILES:   S=C(NC1=CNC(=O)NC1=O)NCCF
InChI:   InChI=1/C7H9FN4O2S/c8-1-2-9-7(15)11-4-3-10-6(14)12-5(4)13/h3H,1-2H2,(H2,9,11,15)(H2,10,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.03272  SlogP: -0.8992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444757  Sterimol/B1: 2.48503  Sterimol/B2: 2.83341  Sterimol/B3: 3.30669
  Sterimol/B4: 4.91705  Sterimol/L: 14.0789 
 
 Surface and Volume Properties
  Accessible surface: 405.546  Positive charged surface: 237.269  Negative charged surface: 168.277  Volume: 182
  Hydrophobic surface: 134.552  Hydrophilic surface: 270.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.