MMsINC Database Search


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MMsINC code: MMs01048079

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

s1c2cc(S(=O)(=O)CCC(=O)NCc3ccccc3OC)ccc2nc1C

InChI:

InChI=1/C19H20N2O4S2/c1-13-21-16-8-7-15(11-18(16)26-13)27(23,24)10-9-19(22)20-12-14-5-3-4-6-17(14)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7413 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -4.07574	SlogP: 3.35992	Reactive groups: 0

Topological Properties
Globularity: 0.0325325	Sterimol/B1: 2.38025	Sterimol/B2: 3.58627	Sterimol/B3: 5.56147
Sterimol/B4: 5.9749	Sterimol/L: 21.714

Surface and Volume Properties
Accessible surface: 681.285	Positive charged surface: 403.249	Negative charged surface: 278.036	Volume: 360.75
Hydrophobic surface: 549.419	Hydrophilic surface: 131.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.