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NCID-ZINC01855791

 MMsINC code: MMs02371968
Type: Neutral
Formula: C17H20FN5O2S
SMILES:   S(CC(OC(n1c2N=C(NC(=O)c2nc1)N)C)CF)c1ccc(cc1)C
InChI:   InChI=1/C17H20FN5O2S/c1-10-3-5-13(6-4-10)26-8-12(7-18)25-11(2)23-9-20-14-15(23)21-17(19)22-16(14)24/h3-6,9,11-12H,7-8H2,1-2H3,(H3,19,21,22,24)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.065  SlogP: 2.64212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925706  Sterimol/B1: 3.2431  Sterimol/B2: 4.24298  Sterimol/B3: 4.34469
  Sterimol/B4: 8.31582  Sterimol/L: 15.55 
 
 Surface and Volume Properties
  Accessible surface: 635.375  Positive charged surface: 408.865  Negative charged surface: 226.51  Volume: 338.875
  Hydrophobic surface: 395.927  Hydrophilic surface: 239.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.