MMsINC Database Search


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MMsINC code: MMs02752231

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(C)c1nc2c(n1C(=O)c1cc(OC)ccc1)cc1OCCOc1c2

InChI:

InChI=1/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.015 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.77692	SlogP: 3.2265	Reactive groups: 0

Topological Properties
Globularity: 0.174801	Sterimol/B1: 2.44309	Sterimol/B2: 2.5594	Sterimol/B3: 7.06893
Sterimol/B4: 9.32877	Sterimol/L: 14.6922

Surface and Volume Properties
Accessible surface: 592.061	Positive charged surface: 381.411	Negative charged surface: 210.651	Volume: 317.875
Hydrophobic surface: 476.804	Hydrophilic surface: 115.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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.