MMsINC Database Search


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MMsINC code: MMs00209073

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)CC(=O)NCc2ncccc2)cc1C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3O3S/c1-27(25,26)23(10-15(24)22-9-11-4-2-3-7-21-11)12-5-6-14(17)13(8-12)16(18,19)20/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)=76.5538 kcal/mol

Physical Properties
Molecular Weight: 421.827 g/mol	logS: -3.92453	SlogP: 3.4141	Reactive groups: 0

Topological Properties
Globularity: 0.108009	Sterimol/B1: 2.47365	Sterimol/B2: 2.93129	Sterimol/B3: 5.71113
Sterimol/B4: 8.77602	Sterimol/L: 16.4436

Surface and Volume Properties
Accessible surface: 622.71	Positive charged surface: 293.639	Negative charged surface: 329.07	Volume: 332.5
Hydrophobic surface: 419.486	Hydrophilic surface: 203.224

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.