MMsINC Database Search


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MMsINC code: MMs01433684

Type: Neutral
Formula: C₂₀H₁₅FN₂O₅S

SMILES:

S(=O)(=O)(c1ccc(NC(=O)Cc2cc(F)ccc2)cc1)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C20H15FN2O5S/c21-15-3-1-2-14(12-15)13-20(24)22-16-4-8-18(9-5-16)29(27,28)19-10-6-17(7-11-19)23(25)26/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.096 kcal/mol

Physical Properties
Molecular Weight: 414.413 g/mol	logS: -6.4661	SlogP: 3.74787	Reactive groups: 0

Topological Properties
Globularity: 0.0637746	Sterimol/B1: 3.88477	Sterimol/B2: 4.33083	Sterimol/B3: 4.88024
Sterimol/B4: 4.97398	Sterimol/L: 19.5186

Surface and Volume Properties
Accessible surface: 648.002	Positive charged surface: 288.462	Negative charged surface: 359.539	Volume: 348.125
Hydrophobic surface: 472.517	Hydrophilic surface: 175.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.