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COMGENEX-ZINC04605332

 MMsINC code: MMs01151298
Type: Neutral
Formula: C21H21FN4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1)C(CC)C)-c1ccc(F)cc1
InChI:   InChI=1/C21H21FN4O2S/c1-3-13(2)17(23-18(27)14-7-5-4-6-8-14)19(28)24-21-26-25-20(29-21)15-9-11-16(22)12-10-15/h4-13,17H,3H2,1-2H3,(H,23,27)(H,24,26,28)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=96.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -7.69226  SlogP: 4.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458751  Sterimol/B1: 2.20648  Sterimol/B2: 3.32935  Sterimol/B3: 4.03475
  Sterimol/B4: 9.60288  Sterimol/L: 20.7568 
 
 Surface and Volume Properties
  Accessible surface: 686.352  Positive charged surface: 357.669  Negative charged surface: 328.682  Volume: 376.75
  Hydrophobic surface: 535.35  Hydrophilic surface: 151.002
 
 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.