MMsINC Database Search


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MMsINC code: MMs02781066

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃O₃S

SMILES:

Clc1ccc(cc1N(S(=O)(=O)C)CC(=O)NCc1ccncc1)C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3O3S/c1-27(25,26)23(10-15(24)22-9-11-4-6-21-7-5-11)14-8-12(16(18,19)20)2-3-13(14)17/h2-8H,9-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9441 kcal/mol

Physical Properties
Molecular Weight: 421.827 g/mol	logS: -3.77161	SlogP: 3.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0928949	Sterimol/B1: 2.38443	Sterimol/B2: 3.72113	Sterimol/B3: 4.19705
Sterimol/B4: 9.57797	Sterimol/L: 15.0981

Surface and Volume Properties
Accessible surface: 609.227	Positive charged surface: 301.03	Negative charged surface: 308.198	Volume: 333
Hydrophobic surface: 394.858	Hydrophilic surface: 214.369

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.