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IFLAB-ZINC04941727

 MMsINC code: MMs02068884
Type: Neutral
Formula: C21H19FN4O2S
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NC(C)c2ccccc2)C1
InChI:   InChI=1/C21H19FN4O2S/c1-13(14-5-3-2-4-6-14)23-20(27)21(28)24-19-17-11-29-12-18(17)25-26(19)16-9-7-15(22)8-10-16/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=139.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -5.85556  SlogP: 4.2024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471043  Sterimol/B1: 2.36696  Sterimol/B2: 3.87918  Sterimol/B3: 4.52694
  Sterimol/B4: 9.18849  Sterimol/L: 17.5031 
 
 Surface and Volume Properties
  Accessible surface: 669.562  Positive charged surface: 354.257  Negative charged surface: 315.305  Volume: 367.125
  Hydrophobic surface: 510.344  Hydrophilic surface: 159.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.