MMsINC Database Search


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MMsINC code: MMs03464632

Type: Neutral
Formula: C₁₉H₂₂ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC1CCCCC1)=O

InChI:

InChI=1/C19H22ClNO4S/c1-12-17(26-10-9-24-12)18(22)21-13-7-8-16(20)15(11-13)19(23)25-14-5-3-2-4-6-14/h7-8,11,14H,2-6,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.087 kcal/mol

Physical Properties
Molecular Weight: 395.907 g/mol	logS: -5.97999	SlogP: 4.7629	Reactive groups: 0

Topological Properties
Globularity: 0.061869	Sterimol/B1: 2.30668	Sterimol/B2: 2.9431	Sterimol/B3: 5.48206
Sterimol/B4: 8.72779	Sterimol/L: 16.7837

Surface and Volume Properties
Accessible surface: 648.697	Positive charged surface: 424.023	Negative charged surface: 224.674	Volume: 355.125
Hydrophobic surface: 561.971	Hydrophilic surface: 86.726

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.