MMsINC Database Search


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MMsINC code: MMs02333823

Type: Neutral
Formula: C₁₂H₁₄N₂O₆S

SMILES:

S(=O)(=O)(N(C(=O)C)CC(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H14N2O6S/c1-8(15)13-10-3-5-11(6-4-10)21(19,20)14(9(2)16)7-12(17)18/h3-6H,7H2,1-2H3,(H,13,15)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9618 kcal/mol

Physical Properties
Molecular Weight: 314.318 g/mol	logS: -1.91672	SlogP: 0.2668	Reactive groups: 0

Topological Properties
Globularity: 0.0696319	Sterimol/B1: 2.88518	Sterimol/B2: 4.03226	Sterimol/B3: 4.03954
Sterimol/B4: 4.76178	Sterimol/L: 16.1616

Surface and Volume Properties
Accessible surface: 510.458	Positive charged surface: 272.851	Negative charged surface: 237.608	Volume: 261.375
Hydrophobic surface: 288.678	Hydrophilic surface: 221.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02333824
NCID-ZINC01705183