MMsINC Database Search


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MMsINC code: MMs00962418

Type: Neutral
Formula: C₁₇H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(F)ccc1)c1cccnc1

InChI:

InChI=1/C17H18FN3O3S/c18-14-3-1-4-15(11-14)20-17(22)13-6-9-21(10-7-13)25(23,24)16-5-2-8-19-12-16/h1-5,8,11-13H,6-7,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8535 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -2.64057	SlogP: 2.2601	Reactive groups: 0

Topological Properties
Globularity: 0.0470544	Sterimol/B1: 3.23441	Sterimol/B2: 3.37842	Sterimol/B3: 4.14526
Sterimol/B4: 4.76736	Sterimol/L: 19.0143

Surface and Volume Properties
Accessible surface: 581.399	Positive charged surface: 350.76	Negative charged surface: 230.639	Volume: 315.375
Hydrophobic surface: 478.388	Hydrophilic surface: 103.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.