MMsINC Database Search


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MMsINC code: MMs00370601

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)NCCc1c2cc(OC)ccc2[nH]c1)c1ccccc1

InChI:

InChI=1/C19H20N2O4S/c1-25-15-7-8-18-17(11-15)14(12-21-18)9-10-20-19(22)13-26(23,24)16-5-3-2-4-6-16/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4528 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.86779	SlogP: 2.30907	Reactive groups: 0

Topological Properties
Globularity: 0.0255634	Sterimol/B1: 2.55837	Sterimol/B2: 3.30865	Sterimol/B3: 3.9571
Sterimol/B4: 8.69674	Sterimol/L: 19.4468

Surface and Volume Properties
Accessible surface: 654.891	Positive charged surface: 398.115	Negative charged surface: 251.912	Volume: 340.875
Hydrophobic surface: 494.943	Hydrophilic surface: 159.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.