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CHEMDIV-ZINC06749621

 MMsINC code: MMs01012341
Type: Neutral
Formula: C21H21FN4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CCCC(=O)NCc2cc(F)ccc2)cc1CC
InChI:   InChI=1/C21H21FN4O2S/c1-2-16-10-17-19(29-16)11-18-21(28)26(24-13-25(17)18)8-4-7-20(27)23-12-14-5-3-6-15(22)9-14/h3,5-6,9-11,13H,2,4,7-8,12H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -4.85782  SlogP: 4.01447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323613  Sterimol/B1: 2.21032  Sterimol/B2: 2.48838  Sterimol/B3: 5.08118
  Sterimol/B4: 6.25719  Sterimol/L: 23.534 
 
 Surface and Volume Properties
  Accessible surface: 709.348  Positive charged surface: 425.023  Negative charged surface: 284.325  Volume: 376
  Hydrophobic surface: 555.594  Hydrophilic surface: 153.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.