MMsINC Database Search


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MMsINC code: MMs02982684

Type: Neutral
Formula: C₂₁H₁₉FN₂O₂S

SMILES:

S\1c2c(N(Cc3ccccc3F)C(=O)/C/1=C/C(=O)N1CCCC1)cccc2

InChI:

InChI=1/C21H19FN2O2S/c22-16-8-2-1-7-15(16)14-24-17-9-3-4-10-18(17)27-19(21(24)26)13-20(25)23-11-5-6-12-23/h1-4,7-10,13H,5-6,11-12,14H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.294 kcal/mol

Physical Properties
Molecular Weight: 382.459 g/mol	logS: -5.30872	SlogP: 4.2373	Reactive groups: 0

Topological Properties
Globularity: 0.0824887	Sterimol/B1: 3.83635	Sterimol/B2: 3.84506	Sterimol/B3: 3.93701
Sterimol/B4: 8.08377	Sterimol/L: 16.4227

Surface and Volume Properties
Accessible surface: 613.829	Positive charged surface: 370.106	Negative charged surface: 243.723	Volume: 350.375
Hydrophobic surface: 533.724	Hydrophilic surface: 80.105

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.