MMsINC Database Search


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MMsINC code: MMs02976890

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1c2c(ccc1)cccc2)c1ccc(F)cc1

InChI:

InChI=1/C25H21FN2O3S/c26-21-13-15-22(16-14-21)32(30,31)28(17-19-7-2-1-3-8-19)18-25(29)27-24-12-6-10-20-9-4-5-11-23(20)24/h1-16H,17-18H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.482 kcal/mol

Physical Properties
Molecular Weight: 448.518 g/mol	logS: -7.23563	SlogP: 5.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0933107	Sterimol/B1: 2.31313	Sterimol/B2: 3.37964	Sterimol/B3: 4.74551
Sterimol/B4: 9.71098	Sterimol/L: 17.7369

Surface and Volume Properties
Accessible surface: 678.509	Positive charged surface: 356.678	Negative charged surface: 312.851	Volume: 408.625
Hydrophobic surface: 613.537	Hydrophilic surface: 64.972

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.