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ENAMINE-ZINC00623532

 MMsINC code: MMs01234070
Type: Tautomer
Formula: C24H21FN2O3S
SMILES:   s1ccnc1N1C(\C(=C(\O)/c2ccc(F)cc2)\C(=O)C1=O)c1ccc(cc1)C(C)(C
)C
InChI:   InChI=1/C24H21FN2O3S/c1-24(2,3)16-8-4-14(5-9-16)19-18(20(28)15-6-10-17(25)11-7-15)21(29)22(30)27(19)23-26-12-13-31-23/h4-13,19,28H,1-3H3/b20-18+/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.507 g/mol  logS: -7.47239  SlogP: 5.3015  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143093  Sterimol/B1: 3.51778  Sterimol/B2: 4.00313  Sterimol/B3: 4.71775
  Sterimol/B4: 9.51241  Sterimol/L: 15.886 
 
 Surface and Volume Properties
  Accessible surface: 667.257  Positive charged surface: 381.794  Negative charged surface: 285.463  Volume: 396.5
  Hydrophobic surface: 506.835  Hydrophilic surface: 160.422
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01234068
ENAMINE-ZINC00623532