MMsINC Database Search


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MMsINC code: MMs00147609

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-14-12-15(20)4-9-18(14)26-13-19(23)21-16-5-7-17(8-6-16)27(24,25)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.349 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.79239	SlogP: 3.45042	Reactive groups: 0

Topological Properties
Globularity: 0.0407826	Sterimol/B1: 2.01856	Sterimol/B2: 4.27219	Sterimol/B3: 4.401
Sterimol/B4: 6.51274	Sterimol/L: 21.5162

Surface and Volume Properties
Accessible surface: 669.407	Positive charged surface: 383.449	Negative charged surface: 285.958	Volume: 358.875
Hydrophobic surface: 562.602	Hydrophilic surface: 106.805

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.