MMsINC Database Search


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MMsINC code: MMs00381895

Type: Ionized
Formula: C₁₀H₁₀O₅S-2

SMILES:

S(Cc1cc(oc1C)C(=O)[O-])C(C(=O)[O-])C

InChI:

InChI=1/C10H12O5S/c1-5-7(3-8(15-5)10(13)14)4-16-6(2)9(11)12/h3,6H,4H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2322 kcal/mol

Physical Properties
Molecular Weight: 242.251 g/mol	logS: -3.22863	SlogP: -0.41048	Reactive groups: 0

Topological Properties
Globularity: 0.0763277	Sterimol/B1: 2.09737	Sterimol/B2: 3.26382	Sterimol/B3: 3.48556
Sterimol/B4: 6.84665	Sterimol/L: 13.3235

Surface and Volume Properties
Accessible surface: 439.259	Positive charged surface: 195.167	Negative charged surface: 244.091	Volume: 207.875
Hydrophobic surface: 204.986	Hydrophilic surface: 234.273

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00381894
ASINEX-ZINC04851309