MMsINC Database Search


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MMsINC code: MMs02032480

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-12-5-6-13(2)17(8-12)20-25(23,24)16-9-14-4-3-7-21-18(22)11-15(10-16)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.876 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.34672	SlogP: 2.93948	Reactive groups: 0

Topological Properties
Globularity: 0.178562	Sterimol/B1: 2.52347	Sterimol/B2: 4.37891	Sterimol/B3: 4.83639
Sterimol/B4: 7.41929	Sterimol/L: 13.4432

Surface and Volume Properties
Accessible surface: 565.293	Positive charged surface: 344.904	Negative charged surface: 220.39	Volume: 324.5
Hydrophobic surface: 442.343	Hydrophilic surface: 122.95

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.