MMsINC Database Search


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MMsINC code: MMs00924248

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccc(F)cc1)c1cccnc1

InChI:

InChI=1/C18H20FN3O3S/c19-16-7-5-14(6-8-16)11-21-18(23)15-3-2-10-22(13-15)26(24,25)17-4-1-9-20-12-17/h1,4-9,12,15H,2-3,10-11,13H2,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9729 kcal/mol

Physical Properties
Molecular Weight: 377.44 g/mol	logS: -2.58461	SlogP: 2.2042	Reactive groups: 0

Topological Properties
Globularity: 0.110994	Sterimol/B1: 2.58864	Sterimol/B2: 3.81719	Sterimol/B3: 4.30717
Sterimol/B4: 7.97353	Sterimol/L: 15.9688

Surface and Volume Properties
Accessible surface: 607.48	Positive charged surface: 369.551	Negative charged surface: 237.929	Volume: 334.375
Hydrophobic surface: 490.9	Hydrophilic surface: 116.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.