MMsINC Database Search


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MMsINC code: MMs01524418

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-15(16-7-3-2-4-8-16)20-19(22)17-9-11-18(12-10-17)25(23,24)21-13-5-6-14-21/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7776 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.09206	SlogP: 3.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0733882	Sterimol/B1: 2.44375	Sterimol/B2: 4.16226	Sterimol/B3: 4.21538
Sterimol/B4: 7.18851	Sterimol/L: 16.5556

Surface and Volume Properties
Accessible surface: 627.849	Positive charged surface: 368.716	Negative charged surface: 259.133	Volume: 341.625
Hydrophobic surface: 514.342	Hydrophilic surface: 113.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.