MMsINC Database Search


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MMsINC code: MMs03038480

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]c(-c3ccccc3)c2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3447 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.64405	SlogP: 3.6779	Reactive groups: 1

Topological Properties
Globularity: 0.0671514	Sterimol/B1: 2.30923	Sterimol/B2: 2.50248	Sterimol/B3: 5.48433
Sterimol/B4: 6.71976	Sterimol/L: 17.8835

Surface and Volume Properties
Accessible surface: 578.874	Positive charged surface: 335.266	Negative charged surface: 239.556	Volume: 334
Hydrophobic surface: 420.533	Hydrophilic surface: 158.341

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.