MMsINC Database Search


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MMsINC code: MMs02932936

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1cc(ccc1)C)CC(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-4-20-19(22)14-21(13-17-7-5-6-16(3)12-17)25(23,24)18-10-8-15(2)9-11-18/h5-12H,4,13-14H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3236 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.51396	SlogP: 2.89684	Reactive groups: 0

Topological Properties
Globularity: 0.0695221	Sterimol/B1: 1.97978	Sterimol/B2: 3.16086	Sterimol/B3: 4.5471
Sterimol/B4: 10.0894	Sterimol/L: 16.0909

Surface and Volume Properties
Accessible surface: 624.251	Positive charged surface: 391.498	Negative charged surface: 232.754	Volume: 350
Hydrophobic surface: 518.099	Hydrophilic surface: 106.152

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.