MMsINC Database Search


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MMsINC code: MMs01984919

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₂S

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)c3sccc3)C2c2ccccc2)cc1

InChI:

InChI=1/C20H15ClN2O2S/c21-14-8-9-16-15(11-14)19(13-5-2-1-3-6-13)23(12-18(24)22-16)20(25)17-7-4-10-26-17/h1-11,19H,12H2,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.384 kcal/mol

Physical Properties
Molecular Weight: 382.871 g/mol	logS: -5.85271	SlogP: 4.6809	Reactive groups: 0

Topological Properties
Globularity: 0.477291	Sterimol/B1: 2.48542	Sterimol/B2: 3.91483	Sterimol/B3: 6.97045
Sterimol/B4: 8.92683	Sterimol/L: 13.1518

Surface and Volume Properties
Accessible surface: 558.389	Positive charged surface: 249.457	Negative charged surface: 308.932	Volume: 329.625
Hydrophobic surface: 459.903	Hydrophilic surface: 98.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.