MMsINC Database Search


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MMsINC code: MMs00165572

Type: Neutral
Formula: C₁₇H₁₇FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C17H17FN2O5S/c18-15-6-1-12(17(22)19-13-2-4-14(21)5-3-13)11-16(15)26(23,24)20-7-9-25-10-8-20/h1-6,11,21H,7-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6116 kcal/mol

Physical Properties
Molecular Weight: 380.396 g/mol	logS: -3.49294	SlogP: 1.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0452334	Sterimol/B1: 3.42522	Sterimol/B2: 3.5158	Sterimol/B3: 4.19737
Sterimol/B4: 5.95977	Sterimol/L: 18.7929

Surface and Volume Properties
Accessible surface: 588.724	Positive charged surface: 358.038	Negative charged surface: 230.686	Volume: 318.5
Hydrophobic surface: 434.675	Hydrophilic surface: 154.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.