MMsINC Database Search


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MMsINC code: MMs01718094

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CNC(=O)c1ccccc1F

InChI:

InChI=1/C17H15FN2O2S/c18-13-6-2-1-5-12(13)17(22)19-11-16(21)20-9-10-23-15-8-4-3-7-14(15)20/h1-8H,9-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.341 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -4.88667	SlogP: 2.6944	Reactive groups: 0

Topological Properties
Globularity: 0.0134322	Sterimol/B1: 2.84389	Sterimol/B2: 3.17437	Sterimol/B3: 3.3202
Sterimol/B4: 6.95294	Sterimol/L: 16.8333

Surface and Volume Properties
Accessible surface: 542.92	Positive charged surface: 302.952	Negative charged surface: 239.968	Volume: 293.25
Hydrophobic surface: 439.228	Hydrophilic surface: 103.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.