MMsINC Database Search


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MMsINC code: MMs01070056

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(F)cc1C)c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C20H21FN2O2S/c1-13-11-14(21)7-9-18(13)23-26(24,25)15-8-10-20-17(12-15)16-5-3-2-4-6-19(16)22-20/h7-12,22-23H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5004 kcal/mol

Physical Properties
Molecular Weight: 372.464 g/mol	logS: -5.3961	SlogP: 4.68506	Reactive groups: 0

Topological Properties
Globularity: 0.162529	Sterimol/B1: 2.51818	Sterimol/B2: 5.66954	Sterimol/B3: 5.70741
Sterimol/B4: 6.55076	Sterimol/L: 14.3043

Surface and Volume Properties
Accessible surface: 580.162	Positive charged surface: 342.862	Negative charged surface: 232.153	Volume: 338.375
Hydrophobic surface: 480.02	Hydrophilic surface: 100.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.