MMsINC Database Search


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MMsINC code: MMs03561829

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(CCc1ncccc1)C

InChI:

InChI=1/C19H22ClN3O4S/c1-22(9-7-15-4-2-3-8-21-15)19(24)17-14-16(5-6-18(17)20)28(25,26)23-10-12-27-13-11-23/h2-6,8,14H,7,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6791 kcal/mol

Physical Properties
Molecular Weight: 423.921 g/mol	logS: -3.0885	SlogP: 2.07057	Reactive groups: 0

Topological Properties
Globularity: 0.055784	Sterimol/B1: 2.25557	Sterimol/B2: 5.3832	Sterimol/B3: 5.64458
Sterimol/B4: 5.653	Sterimol/L: 19.4397

Surface and Volume Properties
Accessible surface: 665.913	Positive charged surface: 429.914	Negative charged surface: 235.999	Volume: 373.5
Hydrophobic surface: 571.454	Hydrophilic surface: 94.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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.