MMsINC Database Search


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MMsINC code: MMs00334766

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1ccncc1)C

InChI:

InChI=1/C16H18FN3O3S/c1-24(22,23)20(11-14-2-4-15(17)5-3-14)12-16(21)19-10-13-6-8-18-9-7-13/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.921 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -2.21979	SlogP: 1.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0575962	Sterimol/B1: 2.47004	Sterimol/B2: 3.1071	Sterimol/B3: 4.10239
Sterimol/B4: 9.05385	Sterimol/L: 16.4799

Surface and Volume Properties
Accessible surface: 581.595	Positive charged surface: 355.115	Negative charged surface: 226.48	Volume: 311.875
Hydrophobic surface: 466.602	Hydrophilic surface: 114.993

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.