MMsINC Database Search


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MMsINC code: MMs00020808

Type: Ionized
Formula: C₁₀H₇O₂S-

SMILES:

s1c2c(cccc2)c(C)c1C(=O)[O-]

InChI:

InChI=1/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7881 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -3.42855	SlogP: 1.57322	Reactive groups: 0

Topological Properties
Globularity: 0.0181148	Sterimol/B1: 2.2145	Sterimol/B2: 2.32349	Sterimol/B3: 2.47146
Sterimol/B4: 5.99086	Sterimol/L: 11.3336

Surface and Volume Properties
Accessible surface: 355.769	Positive charged surface: 149.077	Negative charged surface: 201.421	Volume: 170.375
Hydrophobic surface: 274.225	Hydrophilic surface: 81.544

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

MMs00020807
ALFAAESAR-ZINC00338997