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MMsINC code: MMs02981318

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄S

SMILES:

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

InChI:

InChI=1/C18H19FN2O4S/c1-2-25-11-3-10-20-18(22)13-4-9-17(16(12-13)21(23)24)26-15-7-5-14(19)6-8-15/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9437 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -6.1331	SlogP: 4.0415	Reactive groups: 0

Topological Properties
Globularity: 0.0295747	Sterimol/B1: 3.61302	Sterimol/B2: 3.74493	Sterimol/B3: 4.20165
Sterimol/B4: 8.88483	Sterimol/L: 18.1617

Surface and Volume Properties
Accessible surface: 654.72	Positive charged surface: 372.343	Negative charged surface: 282.376	Volume: 336.375
Hydrophobic surface: 484.118	Hydrophilic surface: 170.602

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.