MMsINC Database Search


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MMsINC code: MMs00187178

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1)C(=O)Nc1cc(O)ccc1

InChI:

InChI=1/C19H22N2O4S/c1-14-8-10-21(11-9-14)26(24,25)18-7-2-4-15(12-18)19(23)20-16-5-3-6-17(22)13-16/h2-7,12-14,22H,8-11H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8454 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.17585	SlogP: 3.0651	Reactive groups: 0

Topological Properties
Globularity: 0.0559898	Sterimol/B1: 2.61612	Sterimol/B2: 2.98771	Sterimol/B3: 5.1215
Sterimol/B4: 7.55705	Sterimol/L: 18.5592

Surface and Volume Properties
Accessible surface: 621.751	Positive charged surface: 379.721	Negative charged surface: 242.031	Volume: 344.75
Hydrophobic surface: 457.656	Hydrophilic surface: 164.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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.