MMsINC Database Search


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MMsINC code: MMs00218554

Type: Neutral
Formula: C₁₅H₁₃ClF₃N₃O₃S

SMILES:

Clc1ccc(cc1N(S(=O)(=O)C)CC(=O)Nc1cccnc1)C(F)(F)F

InChI:

InChI=1/C15H13ClF3N3O3S/c1-26(24,25)22(9-14(23)21-11-3-2-6-20-8-11)13-7-10(15(17,18)19)4-5-12(13)16/h2-8H,9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.581 kcal/mol

Physical Properties
Molecular Weight: 407.8 g/mol	logS: -3.82757	SlogP: 3.47	Reactive groups: 0

Topological Properties
Globularity: 0.137632	Sterimol/B1: 2.26356	Sterimol/B2: 3.40402	Sterimol/B3: 4.78426
Sterimol/B4: 9.53128	Sterimol/L: 14.5229

Surface and Volume Properties
Accessible surface: 566.894	Positive charged surface: 267.367	Negative charged surface: 299.527	Volume: 312.875
Hydrophobic surface: 362.37	Hydrophilic surface: 204.524

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.