MMsINC Database Search


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MMsINC code: MMs00557258

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂S

SMILES:

S1\C(=C/c2c3c(n(c2)Cc2ccc(F)cc2)cccc3)\C(=O)N(CC)C1=O

InChI:

InChI=1/C21H17FN2O2S/c1-2-24-20(25)19(27-21(24)26)11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(22)10-8-14/h3-11,13H,2,12H2,1H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9376 kcal/mol

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -5.55867	SlogP: 5.1513	Reactive groups: 0

Topological Properties
Globularity: 0.106707	Sterimol/B1: 2.91115	Sterimol/B2: 3.43047	Sterimol/B3: 5.24033
Sterimol/B4: 8.79605	Sterimol/L: 15.6122

Surface and Volume Properties
Accessible surface: 614.582	Positive charged surface: 312.23	Negative charged surface: 296.849	Volume: 346.25
Hydrophobic surface: 469.965	Hydrophilic surface: 144.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.