MMsINC Database Search


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MMsINC code: MMs01003657

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C20H22N2O4S/c1-26-17-7-3-6-16(13-17)21-27(24,25)18-8-9-19-15(12-18)10-11-22(19)20(23)14-4-2-5-14/h3,6-9,12-14,21H,2,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7626 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.20115	SlogP: 3.18517	Reactive groups: 0

Topological Properties
Globularity: 0.12614	Sterimol/B1: 2.32195	Sterimol/B2: 3.01529	Sterimol/B3: 5.52531
Sterimol/B4: 9.93194	Sterimol/L: 15.634

Surface and Volume Properties
Accessible surface: 627.751	Positive charged surface: 296.602	Negative charged surface: 175.099	Volume: 352.375
Hydrophobic surface: 518.711	Hydrophilic surface: 109.04

Pharmacophoric Properties
Hydrogen bond donors: 1	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.