MMsINC Database Search


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MMsINC code: MMs00561922

Type: Ionized
Formula: C₁₃H₁₅FNO₄S-

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C13H16FNO4S/c14-11-7-6-9(13(16)17)8-12(11)20(18,19)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.82741 kcal/mol

Physical Properties
Molecular Weight: 300.33 g/mol	logS: -3.21883	SlogP: 0.8002	Reactive groups: 0

Topological Properties
Globularity: 0.218405	Sterimol/B1: 3.36378	Sterimol/B2: 3.72648	Sterimol/B3: 5.26839
Sterimol/B4: 6.05591	Sterimol/L: 12.7535

Surface and Volume Properties
Accessible surface: 480.149	Positive charged surface: 256.657	Negative charged surface: 223.492	Volume: 254.375
Hydrophobic surface: 312.194	Hydrophilic surface: 167.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00561921
CHEMBLOCK-ZINC04615072