MMsINC Database Search


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MMsINC code: MMs02689783

Type: Ionized
Formula: C₁₁H₉O₂S-

SMILES:

s1c2c(cc1C(C(=O)[O-])C)cccc2

InChI:

InChI=1/C11H10O2S/c1-7(11(12)13)10-6-8-4-2-3-5-9(8)14-10/h2-7H,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9938 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -3.53132	SlogP: 1.7547	Reactive groups: 0

Topological Properties
Globularity: 0.0937874	Sterimol/B1: 2.43914	Sterimol/B2: 3.73018	Sterimol/B3: 4.20374
Sterimol/B4: 5.29404	Sterimol/L: 11.9312

Surface and Volume Properties
Accessible surface: 392.281	Positive charged surface: 188.364	Negative charged surface: 198.728	Volume: 190.375
Hydrophobic surface: 294.475	Hydrophilic surface: 97.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs02689782
PUBCHEM-ZINC00480799