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CHEMBRIDGE-ZINC03105208

 MMsINC code: MMs00752209
Type: Neutral
Formula: C20H21FN6O2S2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1CC=C)CCNC(=O)c1ccccc1F)C
InChI:   InChI=1/C20H21FN6O2S2/c1-3-10-27-16(8-9-22-18(29)14-6-4-5-7-15(14)21)25-26-20(27)31-12-17(28)24-19-23-13(2)11-30-19/h3-7,11H,1,8-10,12H2,2H3,(H,22,29)(H,23,24,28)

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Potential Energy
Epot(MMFF94)=69.3693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.558 g/mol  logS: -5.88025  SlogP: 3.33779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222315  Sterimol/B1: 3.00519  Sterimol/B2: 3.47027  Sterimol/B3: 3.6715
  Sterimol/B4: 7.74187  Sterimol/L: 25.5208 
 
 Surface and Volume Properties
  Accessible surface: 765.131  Positive charged surface: 423.868  Negative charged surface: 341.263  Volume: 408.75
  Hydrophobic surface: 526.847  Hydrophilic surface: 238.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.