MMsINC Database Search


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MMsINC code: MMs01270404

Type: Neutral
Formula: C₁₅H₁₄ClF₃N₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1C(F)(F)F

InChI:

InChI=1/C15H14ClF3N2O4S2/c1-21(2)27(24,25)11-5-3-10(4-6-11)20-26(22,23)12-7-8-14(16)13(9-12)15(17,18)19/h3-9,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3637 kcal/mol

Physical Properties
Molecular Weight: 442.866 g/mol	logS: -4.75112	SlogP: 3.7214	Reactive groups: 0

Topological Properties
Globularity: 0.121658	Sterimol/B1: 3.49484	Sterimol/B2: 4.60287	Sterimol/B3: 4.802
Sterimol/B4: 5.31804	Sterimol/L: 16.5043

Surface and Volume Properties
Accessible surface: 598.133	Positive charged surface: 267.17	Negative charged surface: 330.964	Volume: 331
Hydrophobic surface: 366.933	Hydrophilic surface: 231.2

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.