MMsINC Database Search


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MMsINC code: MMs02980988

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄S

SMILES:

S(c1ccc(cc1[N+](=O)[O-])C(=O)NCCCOC)c1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O4S/c1-24-10-2-9-19-17(21)12-3-8-16(15(11-12)20(22)23)25-14-6-4-13(18)5-7-14/h3-8,11H,2,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0532 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -5.80589	SlogP: 3.6514	Reactive groups: 0

Topological Properties
Globularity: 0.0346689	Sterimol/B1: 3.63785	Sterimol/B2: 3.7122	Sterimol/B3: 4.2838
Sterimol/B4: 8.56952	Sterimol/L: 17.0796

Surface and Volume Properties
Accessible surface: 613.785	Positive charged surface: 352.003	Negative charged surface: 261.781	Volume: 318.5
Hydrophobic surface: 468.238	Hydrophilic surface: 145.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.