MMsINC Database Search


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MMsINC code: MMs03174842

Type: Neutral
Formula: C₁₇H₁₈FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.683 kcal/mol

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

Topological Properties
Globularity: 0.158529	Sterimol/B1: 2.85674	Sterimol/B2: 3.40237	Sterimol/B3: 5.44045
Sterimol/B4: 7.68119	Sterimol/L: 15.0947

Surface and Volume Properties
Accessible surface: 576.902	Positive charged surface: 302.434	Negative charged surface: 274.468	Volume: 323.75
Hydrophobic surface: 435.664	Hydrophilic surface: 141.238

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.