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MMsINC code: MMs01284944

Type: Neutral
Formula: C₁₄H₁₆N₂O₇S

SMILES:

S(C(C[N+](=O)[O-])c1cc2OCOc2cc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C14H16N2O7S/c1-8(17)15-10(14(18)19)6-24-13(5-16(20)21)9-2-3-11-12(4-9)23-7-22-11/h2-4,10,13H,5-7H2,1H3,(H,15,17)(H,18,19)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9364 kcal/mol

Physical Properties
Molecular Weight: 356.355 g/mol	logS: -3.2419	SlogP: 1.1511	Reactive groups: 1

Topological Properties
Globularity: 0.0795746	Sterimol/B1: 2.11048	Sterimol/B2: 3.5837	Sterimol/B3: 4.1127
Sterimol/B4: 9.20975	Sterimol/L: 15.6169

Surface and Volume Properties
Accessible surface: 566.522	Positive charged surface: 324.795	Negative charged surface: 241.727	Volume: 293.5
Hydrophobic surface: 305.065	Hydrophilic surface: 261.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01284945
ENAMINE-ZINC02667966