MMsINC Database Search


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MMsINC code: MMs02713674

Type: Ionized
Formula: C₁₄H₁₈NO₅S-

SMILES:

S(=O)(=O)(NC1(CCCCC1)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C14H19NO5S/c1-20-11-5-7-12(8-6-11)21(18,19)15-14(13(16)17)9-3-2-4-10-14/h5-8,15H,2-4,9-10H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.094 kcal/mol

Physical Properties
Molecular Weight: 312.366 g/mol	logS: -3.00067	SlogP: 0.4263	Reactive groups: 0

Topological Properties
Globularity: 0.170354	Sterimol/B1: 3.47248	Sterimol/B2: 3.92592	Sterimol/B3: 4.43719
Sterimol/B4: 5.98431	Sterimol/L: 13.6765

Surface and Volume Properties
Accessible surface: 493.345	Positive charged surface: 305.052	Negative charged surface: 188.293	Volume: 278
Hydrophobic surface: 352.807	Hydrophilic surface: 140.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02713673
PUBCHEM-ZINC00615030