MMsINC Database Search


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MMsINC code: MMs00172264

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1)C

InChI:

InChI=1/C18H20FN3O3S/c1-26(24,25)22-12-10-21(11-13-22)17-8-6-16(7-9-17)20-18(23)14-2-4-15(19)5-3-14/h2-9H,10-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.64 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -3.61014	SlogP: 2.1596	Reactive groups: 0

Topological Properties
Globularity: 0.0431352	Sterimol/B1: 2.11039	Sterimol/B2: 2.90013	Sterimol/B3: 5.02137
Sterimol/B4: 5.78504	Sterimol/L: 19.8718

Surface and Volume Properties
Accessible surface: 608.685	Positive charged surface: 344.569	Negative charged surface: 264.116	Volume: 332.625
Hydrophobic surface: 493.194	Hydrophilic surface: 115.491

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.