MMsINC Database Search


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MMsINC code: MMs00221457

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(C)c(NC(=O)c2sccc2)cc1

InChI:

InChI=1/C20H17ClN2O2S/c1-13-11-16(22-19(24)12-14-4-6-15(21)7-5-14)8-9-17(13)23-20(25)18-3-2-10-26-18/h2-11H,12H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2067 kcal/mol

Physical Properties
Molecular Weight: 384.887 g/mol	logS: -6.08776	SlogP: 5.14339	Reactive groups: 0

Topological Properties
Globularity: 0.0468602	Sterimol/B1: 2.21367	Sterimol/B2: 2.56379	Sterimol/B3: 5.20272
Sterimol/B4: 6.75818	Sterimol/L: 20.5139

Surface and Volume Properties
Accessible surface: 653.489	Positive charged surface: 315.389	Negative charged surface: 338.101	Volume: 349.625
Hydrophobic surface: 583.767	Hydrophilic surface: 69.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.