MMsINC Database Search


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MMsINC code: MMs00162763

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1

InChI:

InChI=1/C19H21ClN2O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-12-10-14(11-13-22)19(23)21-16-4-2-15(20)3-5-16/h2-9,14H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2461 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.3884	SlogP: 3.388	Reactive groups: 0

Topological Properties
Globularity: 0.136545	Sterimol/B1: 2.53317	Sterimol/B2: 3.65725	Sterimol/B3: 4.62056
Sterimol/B4: 9.30294	Sterimol/L: 16.4294

Surface and Volume Properties
Accessible surface: 645.2	Positive charged surface: 373.566	Negative charged surface: 271.634	Volume: 358.875
Hydrophobic surface: 545.318	Hydrophilic surface: 99.882

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.