MMsINC Database Search


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MMsINC code: MMs02147039

Type: Ionized
Formula: C₁₅H₇O₆S-3

SMILES:

S(c1ccc(cc1C(=O)[O-])C(=O)[O-])c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H10O6S/c16-13(17)8-5-6-12(10(7-8)15(20)21)22-11-4-2-1-3-9(11)14(18)19/h1-7H,(H,16,17)(H,18,19)(H,20,21)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9027 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.91969	SlogP: -1.0717	Reactive groups: 0

Topological Properties
Globularity: 0.177843	Sterimol/B1: 2.29607	Sterimol/B2: 4.48629	Sterimol/B3: 5.12137
Sterimol/B4: 6.10039	Sterimol/L: 13.3767

Surface and Volume Properties
Accessible surface: 489.063	Positive charged surface: 155.714	Negative charged surface: 333.348	Volume: 258.375
Hydrophobic surface: 224.241	Hydrophilic surface: 264.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs02147038
MAYBRIDGE-ZINC00173194