MMsINC Database Search


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MMsINC code: MMs00960959

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

InChI=1/C19H20N2O3S/c1-13-4-2-3-5-17(13)20-25(23,24)16-8-9-18-15(12-16)10-11-21(18)19(22)14-6-7-14/h2-5,8-9,12,14,20H,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6052 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.79602	SlogP: 3.09489	Reactive groups: 0

Topological Properties
Globularity: 0.169021	Sterimol/B1: 2.45287	Sterimol/B2: 3.60593	Sterimol/B3: 6.06958
Sterimol/B4: 6.94281	Sterimol/L: 15.1563

Surface and Volume Properties
Accessible surface: 585.965	Positive charged surface: 345.646	Negative charged surface: 240.319	Volume: 331.875
Hydrophobic surface: 448.008	Hydrophilic surface: 137.957

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.