MMsINC Database Search


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MMsINC code: MMs02056342

Type: Neutral
Formula: C₁₁H₁₁F₂NO₃S

SMILES:

S1(=O)(=O)CC(NC(=O)c2c(F)cccc2F)CC1

InChI:

InChI=1/C11H11F2NO3S/c12-8-2-1-3-9(13)10(8)11(15)14-7-4-5-18(16,17)6-7/h1-3,7H,4-6H2,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7638 kcal/mol

Physical Properties
Molecular Weight: 275.275 g/mol	logS: -2.58275	SlogP: 0.8817	Reactive groups: 0

Topological Properties
Globularity: 0.0647555	Sterimol/B1: 2.79799	Sterimol/B2: 3.8151	Sterimol/B3: 3.81975
Sterimol/B4: 4.07734	Sterimol/L: 13.7842

Surface and Volume Properties
Accessible surface: 452.517	Positive charged surface: 215.43	Negative charged surface: 237.087	Volume: 217.875
Hydrophobic surface: 335.343	Hydrophilic surface: 117.174

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.