MMsINC Database Search


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MMsINC code: MMs03305992

Type: Neutral
Formula: C₂₀H₁₃FN₂O₂S

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C20H13FN2O2S/c21-14-8-6-13(7-9-14)17-11-10-16(25-17)12-18-19(24)23-20(26-18)22-15-4-2-1-3-5-15/h1-12H,(H,22,23,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4942 kcal/mol

Physical Properties
Molecular Weight: 364.4 g/mol	logS: -7.45102	SlogP: 5.1681	Reactive groups: 0

Topological Properties
Globularity: 0.00627751	Sterimol/B1: 2.57345	Sterimol/B2: 2.74956	Sterimol/B3: 4.76071
Sterimol/B4: 6.34352	Sterimol/L: 18.6492

Surface and Volume Properties
Accessible surface: 601.668	Positive charged surface: 294.576	Negative charged surface: 307.092	Volume: 325.875
Hydrophobic surface: 491.12	Hydrophilic surface: 110.548

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.