MMsINC Database Search


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MMsINC code: MMs02717826

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1ccc(cc1)C(=O)NC1CC1)C

InChI:

InChI=1/C19H22N2O3S/c1-14-5-3-4-6-16(14)13-21(25(2,23)24)18-11-7-15(8-12-18)19(22)20-17-9-10-17/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8848 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.23877	SlogP: 3.11982	Reactive groups: 0

Topological Properties
Globularity: 0.0806137	Sterimol/B1: 2.47302	Sterimol/B2: 2.96409	Sterimol/B3: 4.46382
Sterimol/B4: 7.17387	Sterimol/L: 17.5781

Surface and Volume Properties
Accessible surface: 584.141	Positive charged surface: 332.591	Negative charged surface: 251.55	Volume: 340.375
Hydrophobic surface: 433.934	Hydrophilic surface: 150.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.