MMsINC Database Search


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MMsINC code: MMs03549321

Type: Neutral
Formula: C₁₆H₁₅ClF₃N₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)CC(=O)NCc2cccnc2)cc1C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3O3S/c1-27(25,26)23(10-15(24)22-9-11-3-2-6-21-8-11)12-4-5-14(17)13(7-12)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)=72.081 kcal/mol

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

Topological Properties
Globularity: 0.109726	Sterimol/B1: 2.4701	Sterimol/B2: 3.18214	Sterimol/B3: 5.49977
Sterimol/B4: 8.75342	Sterimol/L: 16.4376

Surface and Volume Properties
Accessible surface: 619.075	Positive charged surface: 302.115	Negative charged surface: 316.96	Volume: 332.25
Hydrophobic surface: 413.009	Hydrophilic surface: 206.066

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.