MMsINC Database Search


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MMsINC code: MMs03464634

Type: Neutral
Formula: C₁₆H₁₈ClNO₅S

SMILES:

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

InChI:

InChI=1/C16H18ClNO5S/c1-10-14(24-8-7-22-10)15(19)18-11-3-4-13(17)12(9-11)16(20)23-6-5-21-2/h3-4,9H,5-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.756 kcal/mol

Physical Properties
Molecular Weight: 371.841 g/mol	logS: -4.65149	SlogP: 3.0766	Reactive groups: 0

Topological Properties
Globularity: 0.0590243	Sterimol/B1: 2.32137	Sterimol/B2: 4.4769	Sterimol/B3: 5.23817
Sterimol/B4: 8.48017	Sterimol/L: 14.6925

Surface and Volume Properties
Accessible surface: 616.089	Positive charged surface: 418.423	Negative charged surface: 197.667	Volume: 322.25
Hydrophobic surface: 515.787	Hydrophilic surface: 100.302

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