MMsINC Database Search


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MMsINC code: MMs00513842

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC2)ccc1C

InChI:

InChI=1/C19H22ClN3O3S/c1-14-3-6-17(13-19(14)20)22-9-11-23(12-10-22)27(25,26)18-7-4-16(5-8-18)21-15(2)24/h3-8,13H,9-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.803 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.27324	SlogP: 3.11772	Reactive groups: 0

Topological Properties
Globularity: 0.124557	Sterimol/B1: 2.34247	Sterimol/B2: 3.63325	Sterimol/B3: 4.50721
Sterimol/B4: 9.13281	Sterimol/L: 16.4446

Surface and Volume Properties
Accessible surface: 646.344	Positive charged surface: 365.836	Negative charged surface: 280.508	Volume: 360.875
Hydrophobic surface: 522.85	Hydrophilic surface: 123.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.