MMsINC Database Search


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MMsINC code: MMs02981180

Type: Ionized
Formula: C₁₂H₁₅FNO₄S-

SMILES:

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

InChI:

InChI=1/C12H16FNO4S/c1-2-3-4-7-14-19(17,18)11-8-9(12(15)16)5-6-10(11)13/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.70986 kcal/mol

Physical Properties
Molecular Weight: 288.319 g/mol	logS: -3.30711	SlogP: 0.6577	Reactive groups: 0

Topological Properties
Globularity: 0.106476	Sterimol/B1: 2.8154	Sterimol/B2: 3.9647	Sterimol/B3: 4.57464
Sterimol/B4: 6.18604	Sterimol/L: 15.5652

Surface and Volume Properties
Accessible surface: 505.687	Positive charged surface: 267.292	Negative charged surface: 238.395	Volume: 249.875
Hydrophobic surface: 309.398	Hydrophilic surface: 196.289

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:

MMs02981179
PUBCHEM-ZINC03021040