MMsINC Database Search


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MMsINC code: MMs01998430

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)NCc2ccc(F)cc2)C(=O)C1CC

InChI:

InChI=1/C17H21FN2O3S/c1-3-13-16(22)20(17(23)14(4-2)24-13)10-15(21)19-9-11-5-7-12(18)8-6-11/h5-8,13-14H,3-4,9-10H2,1-2H3,(H,19,21)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8813 kcal/mol

Physical Properties
Molecular Weight: 352.43 g/mol	logS: -4.47856	SlogP: 2.3675	Reactive groups: 0

Topological Properties
Globularity: 0.0494961	Sterimol/B1: 2.28227	Sterimol/B2: 2.50325	Sterimol/B3: 4.46992
Sterimol/B4: 7.61612	Sterimol/L: 17.5469

Surface and Volume Properties
Accessible surface: 599.909	Positive charged surface: 362.345	Negative charged surface: 237.563	Volume: 322.375
Hydrophobic surface: 434.521	Hydrophilic surface: 165.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.