MMsINC Database Search


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MMsINC code: MMs01284945

Type: Ionized
Formula: C₁₄H₁₅N₂O₇S-

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)/p-1/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5176 kcal/mol

Physical Properties
Molecular Weight: 355.347 g/mol	logS: -3.50235	SlogP: -0.1836	Reactive groups: 1

Topological Properties
Globularity: 0.126769	Sterimol/B1: 2.00382	Sterimol/B2: 3.43503	Sterimol/B3: 4.15085
Sterimol/B4: 9.93639	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 576.125	Positive charged surface: 301.469	Negative charged surface: 274.657	Volume: 296.25
Hydrophobic surface: 307.616	Hydrophilic surface: 268.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01284944
ENAMINE-ZINC02667966