MMsINC Database Search


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MMsINC code: MMs02049936

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1ccc(NC(=O)C(=O)NCCc2nc(sc2)-c2cc(F)ccc2)cc1

InChI:

InChI=1/C19H15ClFN3O2S/c20-13-4-6-15(7-5-13)23-18(26)17(25)22-9-8-16-11-27-19(24-16)12-2-1-3-14(21)10-12/h1-7,10-11H,8-9H2,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6142 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.32639	SlogP: 3.89997	Reactive groups: 0

Topological Properties
Globularity: 0.0130726	Sterimol/B1: 2.80423	Sterimol/B2: 3.34333	Sterimol/B3: 4.14725
Sterimol/B4: 6.59854	Sterimol/L: 22.1859

Surface and Volume Properties
Accessible surface: 669.191	Positive charged surface: 317.592	Negative charged surface: 351.599	Volume: 348.25
Hydrophobic surface: 558.412	Hydrophilic surface: 110.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.