MMsINC Database Search


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MMsINC code: MMs01034036

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CN2c3c(S(=O)(=O)C(CC2=O)C)cccc3)ccc1C

InChI:

InChI=1/C19H19ClN2O4S/c1-12-7-8-14(10-15(12)20)21-18(23)11-22-16-5-3-4-6-17(16)27(25,26)13(2)9-19(22)24/h3-8,10,13H,9,11H2,1-2H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.914 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -4.87083	SlogP: 3.18602	Reactive groups: 0

Topological Properties
Globularity: 0.0996929	Sterimol/B1: 3.17578	Sterimol/B2: 4.00441	Sterimol/B3: 5.39136
Sterimol/B4: 5.58842	Sterimol/L: 16.9133

Surface and Volume Properties
Accessible surface: 611.593	Positive charged surface: 316.382	Negative charged surface: 295.211	Volume: 350.375
Hydrophobic surface: 484.742	Hydrophilic surface: 126.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.