MMsINC Database Search


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MMsINC code: MMs02352660

Type: Neutral
Formula: C₁₀H₁₀N₂O₄S

SMILES:

S(CC(=O)Nc1ccccc1C(O)=O)C(=O)N

InChI:

InChI=1/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6841 kcal/mol

Physical Properties
Molecular Weight: 254.266 g/mol	logS: -2.88277	SlogP: 1.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0175222	Sterimol/B1: 2.37807	Sterimol/B2: 3.001	Sterimol/B3: 3.37517
Sterimol/B4: 6.44687	Sterimol/L: 14.7061

Surface and Volume Properties
Accessible surface: 452.451	Positive charged surface: 258.972	Negative charged surface: 193.479	Volume: 212.875
Hydrophobic surface: 184.147	Hydrophilic surface: 268.304

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02352661
NCID-ZINC01729549