MMsINC Database Search


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MMsINC code: MMs00427829

Type: Ionized
Formula: C₁₀H₁₁O₃S-

SMILES:

s1c(ccc1CC)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C10H12O3S/c1-2-7-3-5-9(14-7)8(11)4-6-10(12)13/h3,5H,2,4,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3458 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -2.03175	SlogP: 1.02327	Reactive groups: 0

Topological Properties
Globularity: 0.0397007	Sterimol/B1: 2.14489	Sterimol/B2: 2.9926	Sterimol/B3: 3.43785
Sterimol/B4: 5.60671	Sterimol/L: 14.2763

Surface and Volume Properties
Accessible surface: 420.914	Positive charged surface: 230.317	Negative charged surface: 190.597	Volume: 193.875
Hydrophobic surface: 268.248	Hydrophilic surface: 152.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00427828
ASINEX-ZINC04998672