MMsINC Database Search


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MMsINC code: MMs00729214

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(CCOC)c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C17H18N2O4S/c1-12-7-8-13(19(21)22)11-15(12)18-17(20)14-5-3-4-6-16(14)24-10-9-23-2/h3-8,11H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.77 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -5.46961	SlogP: 3.89402	Reactive groups: 0

Topological Properties
Globularity: 0.0267907	Sterimol/B1: 2.25845	Sterimol/B2: 4.00002	Sterimol/B3: 5.22035
Sterimol/B4: 7.95465	Sterimol/L: 17.0404

Surface and Volume Properties
Accessible surface: 603.974	Positive charged surface: 351.26	Negative charged surface: 252.713	Volume: 315.75
Hydrophobic surface: 471.228	Hydrophilic surface: 132.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.