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CHEMBLOCK-ZINC00052637

 MMsINC code: MMs00489852
Type: Neutral
Formula: C7H10FN3S
SMILES:   S(C)c1nc(NCC)c(F)cn1
InChI:   InChI=1/C7H10FN3S/c1-3-9-6-5(8)4-10-7(11-6)12-2/h4H,3H2,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -2.64079  SlogP: 1.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236905  Sterimol/B1: 2.37475  Sterimol/B2: 2.37574  Sterimol/B3: 3.34281
  Sterimol/B4: 5.16819  Sterimol/L: 12.4541 
 
 Surface and Volume Properties
  Accessible surface: 386.846  Positive charged surface: 253.57  Negative charged surface: 133.276  Volume: 170.625
  Hydrophobic surface: 269.964  Hydrophilic surface: 116.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.