MMsINC Database Search


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MMsINC code: MMs00649952

Type: Neutral
Formula: C₂₁H₁₄FNO₂S₂

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C21H14FNO2S2/c22-16-8-6-15(7-9-16)18-11-10-17(25-18)12-19-20(24)23(21(26)27-19)13-14-4-2-1-3-5-14/h1-12H,13H2/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9332 kcal/mol

Physical Properties
Molecular Weight: 395.478 g/mol	logS: -8.44758	SlogP: 5.7535	Reactive groups: 0

Topological Properties
Globularity: 0.0560284	Sterimol/B1: 2.39156	Sterimol/B2: 4.292	Sterimol/B3: 5.95776
Sterimol/B4: 6.20917	Sterimol/L: 17.6092

Surface and Volume Properties
Accessible surface: 623.536	Positive charged surface: 279.219	Negative charged surface: 344.317	Volume: 351.875
Hydrophobic surface: 499.45	Hydrophilic surface: 124.086

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.