MMsINC Database Search


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MMsINC code: MMs02058286

Type: Neutral
Formula: C₂₀H₁₇F₂NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)c1cc(F)c(F)cc1)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C20H17F2NO4S/c1-13-4-7-15(8-5-13)28(25,26)19(18-3-2-10-27-18)12-23-20(24)14-6-9-16(21)17(22)11-14/h2-11,19H,12H2,1H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2395 kcal/mol

Physical Properties
Molecular Weight: 405.421 g/mol	logS: -6.04939	SlogP: 3.90672	Reactive groups: 0

Topological Properties
Globularity: 0.0446745	Sterimol/B1: 2.57488	Sterimol/B2: 3.69239	Sterimol/B3: 4.14017
Sterimol/B4: 8.17129	Sterimol/L: 17.6523

Surface and Volume Properties
Accessible surface: 625.48	Positive charged surface: 307.194	Negative charged surface: 318.286	Volume: 346.5
Hydrophobic surface: 541.393	Hydrophilic surface: 84.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.