MMsINC Database Search


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MMsINC code: MMs00844368

Type: Neutral
Formula: C₁₆H₁₅F₂NO₃S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(F)ccc1F)c1ccc(cc1)C

InChI:

InChI=1/C16H15F2NO3S/c1-11-2-5-13(6-3-11)23(21,22)9-8-16(20)19-15-10-12(17)4-7-14(15)18/h2-7,10H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0953 kcal/mol

Physical Properties
Molecular Weight: 339.362 g/mol	logS: -4.4678	SlogP: 3.07572	Reactive groups: 0

Topological Properties
Globularity: 0.0473158	Sterimol/B1: 3.24491	Sterimol/B2: 3.40614	Sterimol/B3: 4.05195
Sterimol/B4: 6.16198	Sterimol/L: 18.1035

Surface and Volume Properties
Accessible surface: 569.806	Positive charged surface: 286.95	Negative charged surface: 282.857	Volume: 288.625
Hydrophobic surface: 472.549	Hydrophilic surface: 97.257

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.