MMsINC Database Search


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MMsINC code: MMs00556005

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(C)c([N+](=O)[O-])cc1F)c1ccccc1

InChI:

InChI=1/C17H18FN3O4S/c1-13-11-17(15(18)12-16(13)21(22)23)19-7-9-20(10-8-19)26(24,25)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.785 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.41471	SlogP: 2.55322	Reactive groups: 0

Topological Properties
Globularity: 0.120936	Sterimol/B1: 2.97938	Sterimol/B2: 3.59367	Sterimol/B3: 3.71771
Sterimol/B4: 7.24386	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 576.789	Positive charged surface: 301.293	Negative charged surface: 275.497	Volume: 326.125
Hydrophobic surface: 436.377	Hydrophilic surface: 140.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.