MMsINC Database Search


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MMsINC code: MMs00506114

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C19H17ClN2O4S/c1-9-11(3)27-18(14(9)19(24)25-4)21-17(23)15-10(2)26-22-16(15)12-7-5-6-8-13(12)20/h5-8H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.805 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -6.26468	SlogP: 5.02066	Reactive groups: 0

Topological Properties
Globularity: 0.320426	Sterimol/B1: 4.80116	Sterimol/B2: 4.92707	Sterimol/B3: 5.03441
Sterimol/B4: 6.57829	Sterimol/L: 13.7614

Surface and Volume Properties
Accessible surface: 653.539	Positive charged surface: 333.28	Negative charged surface: 320.259	Volume: 353.5
Hydrophobic surface: 580.616	Hydrophilic surface: 72.923

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.