MMsINC Database Search


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MMsINC code: MMs01550871

Type: Neutral
Formula: C₁₅H₁₄N₂O₆S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C15H14N2O6S/c1-9(18)16-10-2-4-11(5-3-10)17-24(22,23)12-6-7-14(19)13(8-12)15(20)21/h2-8,17,19H,1H3,(H,16,18)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4707 kcal/mol

Physical Properties
Molecular Weight: 350.351 g/mol	logS: -2.86362	SlogP: 1.8496	Reactive groups: 0

Topological Properties
Globularity: 0.135374	Sterimol/B1: 3.29335	Sterimol/B2: 3.65086	Sterimol/B3: 4.3151
Sterimol/B4: 6.59363	Sterimol/L: 15.7671

Surface and Volume Properties
Accessible surface: 557.726	Positive charged surface: 313.589	Negative charged surface: 244.137	Volume: 291.875
Hydrophobic surface: 290.212	Hydrophilic surface: 267.514

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01550872
ENAMINE-ZINC04660874