MMsINC Database Search


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MMsINC code: MMs02039234

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N(CC)CC)c1ccccc1

InChI:

InChI=1/C20H22N2O2S/c1-4-22(5-2)20-17-13-15(3)11-12-18(17)21-14-19(20)25(23,24)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.595 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -4.99372	SlogP: 4.22222	Reactive groups: 0

Topological Properties
Globularity: 0.298708	Sterimol/B1: 2.49638	Sterimol/B2: 3.49291	Sterimol/B3: 5.80923
Sterimol/B4: 6.80685	Sterimol/L: 13.7831

Surface and Volume Properties
Accessible surface: 543.425	Positive charged surface: 338.624	Negative charged surface: 204.231	Volume: 335.875
Hydrophobic surface: 442.498	Hydrophilic surface: 100.927

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.