MMsINC Database Search


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MMsINC code: MMs01612437

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1c2c(nc1COC(=O)CSCC(=O)Nc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C19H18N2O4S2/c1-24-14-8-6-13(7-9-14)20-17(22)11-26-12-19(23)25-10-18-21-15-4-2-3-5-16(15)27-18/h2-9H,10-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.11 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -5.32223	SlogP: 3.9864	Reactive groups: 1

Topological Properties
Globularity: 0.0172208	Sterimol/B1: 3.8428	Sterimol/B2: 3.84508	Sterimol/B3: 3.93024
Sterimol/B4: 4.03065	Sterimol/L: 25.395

Surface and Volume Properties
Accessible surface: 700.153	Positive charged surface: 427.632	Negative charged surface: 272.521	Volume: 360.625
Hydrophobic surface: 546.603	Hydrophilic surface: 153.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.