MMsINC Database Search


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MMsINC code: MMs01979251

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O4S/c1-23-17(20)13-8-2-3-9-14(13)19-24(21,22)15-10-4-6-12-7-5-11-18-16(12)15/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6555 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.01699	SlogP: 2.8222	Reactive groups: 0

Topological Properties
Globularity: 0.273448	Sterimol/B1: 2.34243	Sterimol/B2: 3.52684	Sterimol/B3: 5.38956
Sterimol/B4: 8.83447	Sterimol/L: 11.0926

Surface and Volume Properties
Accessible surface: 525.064	Positive charged surface: 314.49	Negative charged surface: 205.994	Volume: 298.75
Hydrophobic surface: 430.079	Hydrophilic surface: 94.985

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.