MMsINC Database Search


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MMsINC code: MMs00210514

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C18H19ClN2O4S/c1-25-17-5-3-2-4-16(17)18(22)20-10-12-21(13-11-20)26(23,24)15-8-6-14(19)7-9-15/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8807 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.06643	SlogP: 2.4953	Reactive groups: 0

Topological Properties
Globularity: 0.15976	Sterimol/B1: 2.60022	Sterimol/B2: 2.99944	Sterimol/B3: 5.47818
Sterimol/B4: 7.1906	Sterimol/L: 16.0603

Surface and Volume Properties
Accessible surface: 616.219	Positive charged surface: 352.367	Negative charged surface: 263.852	Volume: 340.125
Hydrophobic surface: 529.354	Hydrophilic surface: 86.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.