MMsINC Database Search


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MMsINC code: MMs01708200

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C19H17ClN2O4S/c20-15-5-3-14(4-6-15)12-19(23)22-16-7-9-18(10-8-16)27(24,25)21-13-17-2-1-11-26-17/h1-11,21H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3271 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.50808	SlogP: 3.85907	Reactive groups: 0

Topological Properties
Globularity: 0.0590405	Sterimol/B1: 2.45929	Sterimol/B2: 3.09729	Sterimol/B3: 5.55103
Sterimol/B4: 6.57909	Sterimol/L: 21.5284

Surface and Volume Properties
Accessible surface: 663.649	Positive charged surface: 312.855	Negative charged surface: 350.794	Volume: 352
Hydrophobic surface: 526.146	Hydrophilic surface: 137.503

Pharmacophoric Properties
Hydrogen bond donors: 2	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.