MMsINC Database Search


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MMsINC code: MMs00080945

Type: Ionized
Formula: C₁₀H₉FNO₂S-

SMILES:

S1CC(NC1c1ccccc1F)C(=O)[O-]

InChI:

InChI=1/C10H10FNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3439 kcal/mol

Physical Properties
Molecular Weight: 226.251 g/mol	logS: -2.6981	SlogP: 0.3747	Reactive groups: 0

Topological Properties
Globularity: 0.0950723	Sterimol/B1: 2.46243	Sterimol/B2: 2.98996	Sterimol/B3: 4.31352
Sterimol/B4: 5.19911	Sterimol/L: 12.5739

Surface and Volume Properties
Accessible surface: 394.079	Positive charged surface: 190.986	Negative charged surface: 203.093	Volume: 191.125
Hydrophobic surface: 259.937	Hydrophilic surface: 134.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00080944
ASINEX-ZINC00135105