MMsINC Database Search


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MMsINC code: MMs01263179

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccc(F)cc2)cc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C21H18ClFN2O6S/c1-25(15-6-4-14(23)5-7-15)32(28,29)17-8-9-19(22)18(11-17)21(27)31-13-20(26)24-12-16-3-2-10-30-16/h2-11H,12-13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.808 kcal/mol

Physical Properties
Molecular Weight: 480.9 g/mol	logS: -6.22534	SlogP: 3.6368	Reactive groups: 0

Topological Properties
Globularity: 0.0339787	Sterimol/B1: 2.63797	Sterimol/B2: 3.56121	Sterimol/B3: 4.31797
Sterimol/B4: 9.09625	Sterimol/L: 21.981

Surface and Volume Properties
Accessible surface: 734.047	Positive charged surface: 368.91	Negative charged surface: 365.137	Volume: 402.125
Hydrophobic surface: 579.331	Hydrophilic surface: 154.716

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.