MMsINC Database Search


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MMsINC code: MMs02267474

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1ccccc1)c1ccccc1N

InChI:

InChI=1/C14H14N2O4S/c15-12-8-4-5-9-13(12)21(19,20)16(10-14(17)18)11-6-2-1-3-7-11/h1-9H,10,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0909 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.83902	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.167804	Sterimol/B1: 2.28849	Sterimol/B2: 3.44167	Sterimol/B3: 4.27486
Sterimol/B4: 8.28408	Sterimol/L: 12.2943

Surface and Volume Properties
Accessible surface: 482.352	Positive charged surface: 264.684	Negative charged surface: 217.668	Volume: 267.25
Hydrophobic surface: 321.88	Hydrophilic surface: 160.472

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02267475
NCID-ZINC01618824