MMsINC Database Search


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MMsINC code: MMs00894375

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N1CCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3S/c1-3-17(20-25(23,24)16-10-8-14(2)9-11-16)19(22)21-13-12-15-6-4-5-7-18(15)21/h4-11,17,20H,3,12-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4133 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.30007	SlogP: 2.64119	Reactive groups: 0

Topological Properties
Globularity: 0.220841	Sterimol/B1: 2.2776	Sterimol/B2: 4.2008	Sterimol/B3: 4.43616
Sterimol/B4: 9.38087	Sterimol/L: 13.8062

Surface and Volume Properties
Accessible surface: 594.555	Positive charged surface: 337.753	Negative charged surface: 256.802	Volume: 335.625
Hydrophobic surface: 489.908	Hydrophilic surface: 104.647

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.