MMsINC Database Search


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MMsINC code: MMs00905399

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1F)C(=O)Nc1cc(F)c(F)cc1

InChI:

InChI=1/C17H15F3N2O3S/c18-13-6-4-12(10-15(13)20)21-17(23)11-3-5-14(19)16(9-11)26(24,25)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6912 kcal/mol

Physical Properties
Molecular Weight: 384.378 g/mol	logS: -4.70575	SlogP: 3.1407	Reactive groups: 0

Topological Properties
Globularity: 0.0507415	Sterimol/B1: 2.94128	Sterimol/B2: 3.12958	Sterimol/B3: 4.70713
Sterimol/B4: 6.72837	Sterimol/L: 17.7127

Surface and Volume Properties
Accessible surface: 576.166	Positive charged surface: 305.583	Negative charged surface: 270.582	Volume: 312.25
Hydrophobic surface: 482.744	Hydrophilic surface: 93.422

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.