MMsINC Database Search


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MMsINC code: MMs02049952

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1ccccc1NC(=O)C(=O)NCCc1nc(sc1)-c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3582 kcal/mol

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

Topological Properties
Globularity: 0.0121211	Sterimol/B1: 2.769	Sterimol/B2: 3.1975	Sterimol/B3: 4.77541
Sterimol/B4: 6.06595	Sterimol/L: 21.0984

Surface and Volume Properties
Accessible surface: 664.439	Positive charged surface: 319.278	Negative charged surface: 345.161	Volume: 349
Hydrophobic surface: 563.459	Hydrophilic surface: 100.98

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.