MMsINC Database Search


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MMsINC code: MMs00903963

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)Nc2ccccc2CC)c(F)cc1

InChI:

InChI=1/C23H21FN2O3S/c1-2-16-7-3-5-9-21(16)25-23(27)19-15-18(11-12-20(19)24)30(28,29)26-14-13-17-8-4-6-10-22(17)26/h3-12,15H,2,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.618 kcal/mol

Physical Properties
Molecular Weight: 424.496 g/mol	logS: -6.24683	SlogP: 4.39174	Reactive groups: 0

Topological Properties
Globularity: 0.0785857	Sterimol/B1: 2.97437	Sterimol/B2: 3.8071	Sterimol/B3: 4.90557
Sterimol/B4: 8.90508	Sterimol/L: 16.1469

Surface and Volume Properties
Accessible surface: 627.336	Positive charged surface: 334.996	Negative charged surface: 292.34	Volume: 384
Hydrophobic surface: 529.06	Hydrophilic surface: 98.276

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.