MMsINC Database Search


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MMsINC code: MMs02017273

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1cc(nc1-c1ccccc1)CCNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H18N2O4S2/c22-27(23,16-6-7-17-18(12-16)25-11-10-24-17)20-9-8-15-13-26-19(21-15)14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3769 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -5.01004	SlogP: 3.10227	Reactive groups: 0

Topological Properties
Globularity: 0.0706601	Sterimol/B1: 2.89545	Sterimol/B2: 3.13093	Sterimol/B3: 4.20516
Sterimol/B4: 9.05263	Sterimol/L: 14.514

Surface and Volume Properties
Accessible surface: 645.314	Positive charged surface: 367.303	Negative charged surface: 278.011	Volume: 350.75
Hydrophobic surface: 529.445	Hydrophilic surface: 115.869

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.