MMsINC Database Search


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MMsINC code: MMs00126648

Type: Neutral
Formula: C₁₀H₁₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(OC)=N)C(=O)c2c1cccc2

InChI:

InChI=1/C10H10N2O4S/c1-16-9(11)6-12-10(13)7-4-2-3-5-8(7)17(12,14)15/h2-5,11H,6H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2033 kcal/mol

Physical Properties
Molecular Weight: 254.266 g/mol	logS: -2.4354	SlogP: 0.45477	Reactive groups: 1

Topological Properties
Globularity: 0.0940872	Sterimol/B1: 2.33708	Sterimol/B2: 3.61206	Sterimol/B3: 4.36297
Sterimol/B4: 4.75836	Sterimol/L: 14.1054

Surface and Volume Properties
Accessible surface: 428.294	Positive charged surface: 246.868	Negative charged surface: 181.427	Volume: 207.25
Hydrophobic surface: 278.772	Hydrophilic surface: 149.522

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.