MMsINC Database Search


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MMsINC code: MMs02100326

Type: Neutral
Formula: C₁₇H₁₄Cl₂F₃NO₄S

SMILES:

Clc1cccc(Cl)c1S(=O)(=O)CC(O)(C(=O)Nc1ccc(cc1)C(F)(F)F)C

InChI:

InChI=1/C17H14Cl2F3NO4S/c1-16(25,9-28(26,27)14-12(18)3-2-4-13(14)19)15(24)23-11-7-5-10(6-8-11)17(20,21)22/h2-8,25H,9H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.773 kcal/mol

Physical Properties
Molecular Weight: 456.268 g/mol	logS: -6.1718	SlogP: 4.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0864052	Sterimol/B1: 2.20813	Sterimol/B2: 3.31916	Sterimol/B3: 6.1621
Sterimol/B4: 6.67473	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 618.879	Positive charged surface: 225.913	Negative charged surface: 392.966	Volume: 343.875
Hydrophobic surface: 410.138	Hydrophilic surface: 208.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.