MMsINC Database Search


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MMsINC code: MMs01144598

Type: Neutral
Formula: C₂₀H₁₈FNO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1ccc(cc1)C)CC2)c1ccc(F)cc1

InChI:

InChI=1/C20H18FNO2S2/c1-14-2-8-17(9-3-14)26(23,24)22-12-10-19-18(11-13-25-19)20(22)15-4-6-16(21)7-5-15/h2-9,11,13,20H,10,12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6267 kcal/mol

Physical Properties
Molecular Weight: 387.499 g/mol	logS: -5.59368	SlogP: 4.62749	Reactive groups: 0

Topological Properties
Globularity: 0.188703	Sterimol/B1: 3.29627	Sterimol/B2: 4.5837	Sterimol/B3: 4.97872
Sterimol/B4: 5.91427	Sterimol/L: 16.3475

Surface and Volume Properties
Accessible surface: 591.966	Positive charged surface: 290.191	Negative charged surface: 301.775	Volume: 343.625
Hydrophobic surface: 542.553	Hydrophilic surface: 49.413

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.