MMsINC Database Search


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MMsINC code: MMs00116347

Type: Neutral
Formula: C₁₄H₁₀N₂O₄S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10N2O4S/c17-14(18)10-5-7-11(8-6-10)21(19,20)16-9-15-12-3-1-2-4-13(12)16/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6343 kcal/mol

Physical Properties
Molecular Weight: 302.31 g/mol	logS: -3.71494	SlogP: 1.9715	Reactive groups: 0

Topological Properties
Globularity: 0.132396	Sterimol/B1: 2.59989	Sterimol/B2: 2.80663	Sterimol/B3: 5.0267
Sterimol/B4: 7.00749	Sterimol/L: 13.6153

Surface and Volume Properties
Accessible surface: 483.21	Positive charged surface: 236.214	Negative charged surface: 246.995	Volume: 252.25
Hydrophobic surface: 298.477	Hydrophilic surface: 184.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00116348
ASINEX-ZINC00312332