MMsINC Database Search


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MMsINC code: MMs01580876

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3169 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.39065	SlogP: 3.8743	Reactive groups: 0

Topological Properties
Globularity: 0.0701852	Sterimol/B1: 2.50798	Sterimol/B2: 3.46203	Sterimol/B3: 4.96658
Sterimol/B4: 7.66056	Sterimol/L: 19.2551

Surface and Volume Properties
Accessible surface: 670.048	Positive charged surface: 300.469	Negative charged surface: 369.579	Volume: 352.875
Hydrophobic surface: 523.169	Hydrophilic surface: 146.879

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.