MMsINC Database Search


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MMsINC code: MMs01048080

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

s1c2cc(S(=O)(=O)CCC(=O)NCc3cc(OC)ccc3)ccc2nc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0737 kcal/mol

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

Topological Properties
Globularity: 0.0314064	Sterimol/B1: 2.67021	Sterimol/B2: 2.73988	Sterimol/B3: 5.37833
Sterimol/B4: 5.71669	Sterimol/L: 22.5509

Surface and Volume Properties
Accessible surface: 687.145	Positive charged surface: 404.799	Negative charged surface: 282.346	Volume: 360.125
Hydrophobic surface: 545.234	Hydrophilic surface: 141.911

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.