MMsINC Database Search


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MMsINC code: MMs00185561

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc(C)c(CC)c1C(OC)=O

InChI:

InChI=1/C20H19ClN2O4S/c1-5-12-11(3)28-19(16(12)20(25)26-4)22-18(24)15-10(2)27-23-17(15)13-8-6-7-9-14(13)21/h6-9H,5H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.402 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -6.7799	SlogP: 5.27461	Reactive groups: 0

Topological Properties
Globularity: 0.291717	Sterimol/B1: 4.55094	Sterimol/B2: 4.66703	Sterimol/B3: 5.75187
Sterimol/B4: 7.56731	Sterimol/L: 13.9482

Surface and Volume Properties
Accessible surface: 674.45	Positive charged surface: 360.387	Negative charged surface: 314.063	Volume: 371.375
Hydrophobic surface: 585.524	Hydrophilic surface: 88.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.