MMsINC Database Search


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MMsINC code: MMs00396758

Type: Neutral
Formula: C₁₇H₁₁Cl₂FN₂OS

SMILES:

Clc1cc(ccc1Cl)-c1nc(sc1C)NC(=O)c1ccccc1F

InChI:

InChI=1/C17H11Cl2FN2OS/c1-9-15(10-6-7-12(18)13(19)8-10)21-17(24-9)22-16(23)11-4-2-3-5-14(11)20/h2-8H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0113 kcal/mol

Physical Properties
Molecular Weight: 381.258 g/mol	logS: -7.29837	SlogP: 5.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0132688	Sterimol/B1: 2.3309	Sterimol/B2: 2.33577	Sterimol/B3: 3.80057
Sterimol/B4: 7.3594	Sterimol/L: 18.3649

Surface and Volume Properties
Accessible surface: 580.909	Positive charged surface: 237.293	Negative charged surface: 343.616	Volume: 312.375
Hydrophobic surface: 522.274	Hydrophilic surface: 58.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.