MMsINC Database Search


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MMsINC code: MMs00882263

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N(CCC#N)C)c1ccc(F)cc1

InChI:

InChI=1/C18H18FN3O3S/c1-22(12-2-11-20)18(23)15-5-3-14(4-6-15)13-21-26(24,25)17-9-7-16(19)8-10-17/h3-10,21H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0208 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -3.58517	SlogP: 2.55628	Reactive groups: 0

Topological Properties
Globularity: 0.0460105	Sterimol/B1: 2.74016	Sterimol/B2: 3.64641	Sterimol/B3: 4.03197
Sterimol/B4: 6.15288	Sterimol/L: 20.1027

Surface and Volume Properties
Accessible surface: 624.759	Positive charged surface: 343.516	Negative charged surface: 281.243	Volume: 334.625
Hydrophobic surface: 430.49	Hydrophilic surface: 194.269

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.