MMsINC Database Search


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MMsINC code: MMs02946685

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c2CCCCc2ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0133 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.85766	SlogP: 2.82454	Reactive groups: 0

Topological Properties
Globularity: 0.0649918	Sterimol/B1: 1.99452	Sterimol/B2: 3.96923	Sterimol/B3: 5.58598
Sterimol/B4: 5.7726	Sterimol/L: 17.5843

Surface and Volume Properties
Accessible surface: 608.746	Positive charged surface: 384.257	Negative charged surface: 224.489	Volume: 334.625
Hydrophobic surface: 528.751	Hydrophilic surface: 79.995

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.