MMsINC Database Search


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MMsINC code: MMs00064632

Type: Ionized
Formula: C₁₂H₁₃FNO₄S-

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C12H14FNO4S/c13-10-5-4-9(12(15)16)8-11(10)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.18964 kcal/mol

Physical Properties
Molecular Weight: 286.303 g/mol	logS: -2.57742	SlogP: 0.3638	Reactive groups: 0

Topological Properties
Globularity: 0.1683	Sterimol/B1: 2.71215	Sterimol/B2: 3.59494	Sterimol/B3: 5.32872
Sterimol/B4: 5.4755	Sterimol/L: 12.7741

Surface and Volume Properties
Accessible surface: 450.354	Positive charged surface: 238.518	Negative charged surface: 211.836	Volume: 238.625
Hydrophobic surface: 299.172	Hydrophilic surface: 151.182

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

MMs00064631
ASINEX-ZINC00049229