MMsINC Database Search


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MMsINC code: MMs03943018

Type: Neutral
Formula: C₂₁H₂₀FNO₃S

SMILES:

S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C21H20FNO3S/c1-2-26-20-15-18(13-14-19(20)22)27(24,25)23-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,21,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9453 kcal/mol

Physical Properties
Molecular Weight: 385.459 g/mol	logS: -5.43123	SlogP: 4.3878	Reactive groups: 0

Topological Properties
Globularity: 0.194017	Sterimol/B1: 2.67725	Sterimol/B2: 4.36708	Sterimol/B3: 6.00712
Sterimol/B4: 6.93107	Sterimol/L: 16.4186

Surface and Volume Properties
Accessible surface: 601.09	Positive charged surface: 330.287	Negative charged surface: 270.803	Volume: 354.375
Hydrophobic surface: 499.808	Hydrophilic surface: 101.282

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.