MMsINC Database Search


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MMsINC code: MMs01010305

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1cnc(SCc2ccc(F)cc2)nc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H15ClFN3O2S/c1-26-15-8-6-14(7-9-15)23-18(25)17-16(20)10-22-19(24-17)27-11-12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.324 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.88134	SlogP: 5.0887	Reactive groups: 0

Topological Properties
Globularity: 0.0302308	Sterimol/B1: 3.28193	Sterimol/B2: 3.71874	Sterimol/B3: 4.1248
Sterimol/B4: 6.90951	Sterimol/L: 21.4534

Surface and Volume Properties
Accessible surface: 655.571	Positive charged surface: 368.584	Negative charged surface: 286.987	Volume: 350
Hydrophobic surface: 547.545	Hydrophilic surface: 108.026

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.