MMsINC Database Search


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MMsINC code: MMs00903146

Type: Neutral
Formula: C₂₄H₂₅FN₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc(ccc1F)C(=O)Nc1cc(OCC)ccc1

InChI:

InChI=1/C24H25FN2O4S/c1-4-27(20-10-6-8-17(3)14-20)32(29,30)23-15-18(12-13-22(23)25)24(28)26-19-9-7-11-21(16-19)31-5-2/h6-16H,4-5H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.778 kcal/mol

Physical Properties
Molecular Weight: 456.538 g/mol	logS: -6.56599	SlogP: 5.00032	Reactive groups: 0

Topological Properties
Globularity: 0.0688799	Sterimol/B1: 4.03779	Sterimol/B2: 4.47108	Sterimol/B3: 4.89892
Sterimol/B4: 7.12572	Sterimol/L: 18.6362

Surface and Volume Properties
Accessible surface: 726.947	Positive charged surface: 420.642	Negative charged surface: 306.305	Volume: 419.75
Hydrophobic surface: 590.851	Hydrophilic surface: 136.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.