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PUBCHEM-ZINC06444947

 MMsINC code: MMs03735973
Type: Neutral
Formula: C23H19FN6O3S2
SMILES:   s1c2c(nc1NC(=O)CSc1nc3N(C)C(=O)N(C)C(=O)c3n1Cc1ccc(F)cc1)ccc
c2
InChI:   InChI=1/C23H19FN6O3S2/c1-28-19-18(20(32)29(2)23(28)33)30(11-13-7-9-14(24)10-8-13)22(27-19)34-12-17(31)26-21-25-15-5-3-4-6-16(15)35-21/h3-10H,11-12H2,1-2H3,(H,25,26,31)

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Potential Energy
Epot(MMFF94)=37.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.574 g/mol  logS: -7.65763  SlogP: 4.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300722  Sterimol/B1: 2.38838  Sterimol/B2: 3.05341  Sterimol/B3: 4.60564
  Sterimol/B4: 10.9295  Sterimol/L: 21.1509 
 
 Surface and Volume Properties
  Accessible surface: 760.499  Positive charged surface: 465.417  Negative charged surface: 295.082  Volume: 436
  Hydrophobic surface: 570.044  Hydrophilic surface: 190.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.