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COMGENEX-ZINC04499842

 MMsINC code: MMs01142304
Type: Neutral
Formula: C19H17FN4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1F)C)-c1cc(OC)ccc1
InChI:   InChI=1/C19H17FN4O3S/c1-11(21-17(26)14-8-3-4-9-15(14)20)16(25)22-19-24-23-18(28-19)12-6-5-7-13(10-12)27-2/h3-11H,1-2H3,(H,21,26)(H,22,24,25)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=93.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.82388  SlogP: 3.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011797  Sterimol/B1: 2.27684  Sterimol/B2: 2.42339  Sterimol/B3: 4.00679
  Sterimol/B4: 7.55315  Sterimol/L: 21.4413 
 
 Surface and Volume Properties
  Accessible surface: 661.823  Positive charged surface: 365.027  Negative charged surface: 296.795  Volume: 349.75
  Hydrophobic surface: 508.237  Hydrophilic surface: 153.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.