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MMsINC code: MMs01341941

Type: Neutral
Formula: C₁₇H₁₄ClF₃N₆O₂S

SMILES:

Clc1cc(cnc1NC(=O)CSc1nnnn1-c1ccccc1OCC)C(F)(F)F

InChI:

InChI=1/C17H14ClF3N6O2S/c1-2-29-13-6-4-3-5-12(13)27-16(24-25-26-27)30-9-14(28)23-15-11(18)7-10(8-22-15)17(19,20)21/h3-8H,2,9H2,1H3,(H,22,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.565 kcal/mol

Physical Properties
Molecular Weight: 458.852 g/mol	logS: -5.89445	SlogP: 4.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0457211	Sterimol/B1: 2.10377	Sterimol/B2: 3.52537	Sterimol/B3: 5.34768
Sterimol/B4: 7.07155	Sterimol/L: 19.9459

Surface and Volume Properties
Accessible surface: 687.583	Positive charged surface: 309.896	Negative charged surface: 344.25	Volume: 360.75
Hydrophobic surface: 440.638	Hydrophilic surface: 246.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.