MMsINC Database Search


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MMsINC code: MMs00663984

Type: Neutral
Formula: C₁₉H₁₃FN₂O₃S

SMILES:

S(c1ccccc1C(=O)Nc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13FN2O3S/c20-13-5-7-14(8-6-13)21-19(23)17-3-1-2-4-18(17)26-16-11-9-15(10-12-16)22(24)25/h1-12H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.86 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -7.28534	SlogP: 5.1374	Reactive groups: 0

Topological Properties
Globularity: 0.0485709	Sterimol/B1: 2.548	Sterimol/B2: 3.3385	Sterimol/B3: 4.00451
Sterimol/B4: 8.0804	Sterimol/L: 18.2318

Surface and Volume Properties
Accessible surface: 591.128	Positive charged surface: 262.45	Negative charged surface: 328.678	Volume: 319.125
Hydrophobic surface: 459.995	Hydrophilic surface: 131.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.