MMsINC Database Search


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MMsINC code: MMs00698011

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc2c(NC(=O)C(SCC(=O)NCCC)=C2c2ccccc2)cc1

InChI:

InChI=1/C20H19ClN2O2S/c1-2-10-22-17(24)12-26-19-18(13-6-4-3-5-7-13)15-11-14(21)8-9-16(15)23-20(19)25/h3-9,11H,2,10,12H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4163 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -6.48595	SlogP: 4.12819	Reactive groups: 0

Topological Properties
Globularity: 0.0582661	Sterimol/B1: 3.14894	Sterimol/B2: 4.31501	Sterimol/B3: 5.18298
Sterimol/B4: 6.88864	Sterimol/L: 19.0195

Surface and Volume Properties
Accessible surface: 650.977	Positive charged surface: 370.46	Negative charged surface: 280.517	Volume: 354.375
Hydrophobic surface: 500.782	Hydrophilic surface: 150.195

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.