MMsINC Database Search


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MMsINC code: MMs00901413

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)c2ccc(cc2NC(=O)C)C(=O)NCCOC)cc1

InChI:

InChI=1/C18H19ClN2O5S/c1-12(22)21-16-11-13(18(23)20-9-10-26-2)3-8-17(16)27(24,25)15-6-4-14(19)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8796 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.58194	SlogP: 2.5074	Reactive groups: 0

Topological Properties
Globularity: 0.0695365	Sterimol/B1: 2.28958	Sterimol/B2: 4.27844	Sterimol/B3: 5.27475
Sterimol/B4: 8.39985	Sterimol/L: 18.3749

Surface and Volume Properties
Accessible surface: 640.727	Positive charged surface: 343.37	Negative charged surface: 297.357	Volume: 354.75
Hydrophobic surface: 504.268	Hydrophilic surface: 136.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.