MMsINC Database Search


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MMsINC code: MMs00345122

Type: Neutral
Formula: C₁₁H₁₂FNO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2cc(F)ccc2)CC1

InChI:

InChI=1/C11H12FNO3S/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-17(15,16)7-10/h1-3,6,10H,4-5,7H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.869 kcal/mol

Physical Properties
Molecular Weight: 257.285 g/mol	logS: -2.28777	SlogP: 0.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0661792	Sterimol/B1: 2.90138	Sterimol/B2: 3.18868	Sterimol/B3: 3.93965
Sterimol/B4: 5.01878	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 442.835	Positive charged surface: 217.085	Negative charged surface: 225.75	Volume: 215.5
Hydrophobic surface: 331.312	Hydrophilic surface: 111.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.