MMsINC Database Search


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MMsINC code: MMs02032468

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-2-13-6-3-4-8-17(13)20-25(23,24)16-10-14-7-5-9-21-18(22)12-15(11-16)19(14)21/h3-4,6,8,10-11,20H,2,5,7,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5737 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.38802	SlogP: 2.88501	Reactive groups: 0

Topological Properties
Globularity: 0.21965	Sterimol/B1: 2.52639	Sterimol/B2: 2.54077	Sterimol/B3: 6.62373
Sterimol/B4: 7.15813	Sterimol/L: 12.821

Surface and Volume Properties
Accessible surface: 551.134	Positive charged surface: 346.112	Negative charged surface: 205.022	Volume: 324.875
Hydrophobic surface: 415.041	Hydrophilic surface: 136.093

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.