MMsINC Database Search


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MMsINC code: MMs01033802

Type: Neutral
Formula: C₁₃H₁₂FNO₂S

SMILES:

s1c(ccc1C(O)=O)CNCc1ccc(F)cc1

InChI:

InChI=1/C13H12FNO2S/c14-10-3-1-9(2-4-10)7-15-8-11-5-6-12(18-11)13(16)17/h1-6,15H,7-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4056 kcal/mol

Physical Properties
Molecular Weight: 265.308 g/mol	logS: -3.11725	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0950135	Sterimol/B1: 2.92949	Sterimol/B2: 3.07506	Sterimol/B3: 4.48419
Sterimol/B4: 4.78745	Sterimol/L: 15.2536

Surface and Volume Properties
Accessible surface: 493.091	Positive charged surface: 255.073	Negative charged surface: 238.018	Volume: 237.875
Hydrophobic surface: 365.677	Hydrophilic surface: 127.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.