MMsINC Database Search


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MMsINC code: MMs03038470

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3cc(C)c(cc3)C)c2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6571 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.93747	SlogP: 3.51454	Reactive groups: 1

Topological Properties
Globularity: 0.0571946	Sterimol/B1: 3.60518	Sterimol/B2: 3.78304	Sterimol/B3: 3.82734
Sterimol/B4: 5.01917	Sterimol/L: 17.768

Surface and Volume Properties
Accessible surface: 600.94	Positive charged surface: 376.1	Negative charged surface: 218.943	Volume: 333.125
Hydrophobic surface: 475.401	Hydrophilic surface: 125.539

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.