MMsINC Database Search


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MMsINC code: MMs00235139

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S₂

SMILES:

S(=O)(=O)(N1c2c(cc(F)cc2)CCC1C)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C19H21FN2O4S2/c1-13-2-3-14-12-15(20)4-11-19(14)22(13)28(25,26)18-9-7-17(8-10-18)27(23,24)21-16-5-6-16/h4,7-13,16,21H,2-3,5-6H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.505 kcal/mol

Physical Properties
Molecular Weight: 424.517 g/mol	logS: -4.52049	SlogP: 2.79637	Reactive groups: 0

Topological Properties
Globularity: 0.0806256	Sterimol/B1: 2.40006	Sterimol/B2: 3.42408	Sterimol/B3: 5.30146
Sterimol/B4: 7.93848	Sterimol/L: 16.8694

Surface and Volume Properties
Accessible surface: 625.615	Positive charged surface: 319.012	Negative charged surface: 306.603	Volume: 359.25
Hydrophobic surface: 430.025	Hydrophilic surface: 195.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.