MMsINC Database Search


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MMsINC code: MMs01318510

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂S

SMILES:

S(CC(=O)N(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C18H16FN3O2S/c1-21(2)16(23)11-25-18-20-15-6-4-3-5-14(15)17(24)22(18)13-9-7-12(19)8-10-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3647 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -5.31872	SlogP: 3.295	Reactive groups: 0

Topological Properties
Globularity: 0.0616933	Sterimol/B1: 3.62063	Sterimol/B2: 3.62502	Sterimol/B3: 6.29158
Sterimol/B4: 8.14396	Sterimol/L: 14.2169

Surface and Volume Properties
Accessible surface: 588.875	Positive charged surface: 368.292	Negative charged surface: 220.583	Volume: 321.75
Hydrophobic surface: 500.144	Hydrophilic surface: 88.731

Pharmacophoric Properties
Hydrogen bond donors: 0	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.