MMsINC Database Search


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MMsINC code: MMs03166769

Type: Ionized
Formula: C₁₀H₉O₃S-

SMILES:

S=C(C(C)c1cc(O)ccc1)C(=O)[O-]

InChI:

InChI=1/C10H10O3S/c1-6(9(14)10(12)13)7-3-2-4-8(11)5-7/h2-6,11H,1H3,(H,12,13)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6976 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -3.10065	SlogP: 0.6155	Reactive groups: 0

Topological Properties
Globularity: 0.119197	Sterimol/B1: 2.27545	Sterimol/B2: 2.36464	Sterimol/B3: 5.37804
Sterimol/B4: 6.03718	Sterimol/L: 11.3225

Surface and Volume Properties
Accessible surface: 387.042	Positive charged surface: 171.159	Negative charged surface: 215.884	Volume: 189.25
Hydrophobic surface: 186.119	Hydrophilic surface: 200.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03166768
PUBCHEM-ZINC04759551