MMsINC Database Search


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MMsINC code: MMs01487089

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C20H22N2O4S/c1-26-18-9-8-16(14-19(18)27(24,25)21-11-4-5-12-21)20(23)22-13-10-15-6-2-3-7-17(15)22/h2-3,6-9,14H,4-5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.295 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.94907	SlogP: 2.68257	Reactive groups: 0

Topological Properties
Globularity: 0.0532906	Sterimol/B1: 2.08007	Sterimol/B2: 4.12849	Sterimol/B3: 4.20513
Sterimol/B4: 7.84248	Sterimol/L: 17.9583

Surface and Volume Properties
Accessible surface: 618.246	Positive charged surface: 409.728	Negative charged surface: 208.518	Volume: 350.75
Hydrophobic surface: 529.352	Hydrophilic surface: 88.894

Pharmacophoric Properties
Hydrogen bond donors: 0	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.