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COMGENEX-ZINC04375706

 MMsINC code: MMs01133920
Type: Neutral
Formula: C20H19FN4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC)Cc1ccccc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H19FN4O2S/c1-2-17(26)22-16(12-13-6-4-3-5-7-13)18(27)23-20-25-24-19(28-20)14-8-10-15(21)11-9-14/h3-11,16H,2,12H2,1H3,(H,22,26)(H,23,25,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.71689  SlogP: 3.42017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188297  Sterimol/B1: 2.3413  Sterimol/B2: 2.53909  Sterimol/B3: 3.57497
  Sterimol/B4: 9.93758  Sterimol/L: 20.2217 
 
 Surface and Volume Properties
  Accessible surface: 656.495  Positive charged surface: 352.321  Negative charged surface: 304.174  Volume: 359.75
  Hydrophobic surface: 519.62  Hydrophilic surface: 136.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.