MMsINC Database Search


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MMsINC code: MMs00984904

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCc1ccccc1OC

InChI:

InChI=1/C21H21FN2O3S/c1-14-18(24-21(27-14)16-8-4-5-9-17(16)22)12-28-13-20(25)23-11-15-7-3-6-10-19(15)26-2/h3-10H,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.54 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -6.60265	SlogP: 4.88012	Reactive groups: 0

Topological Properties
Globularity: 0.0204353	Sterimol/B1: 2.05766	Sterimol/B2: 3.34348	Sterimol/B3: 3.5371
Sterimol/B4: 8.19882	Sterimol/L: 21.8384

Surface and Volume Properties
Accessible surface: 714.804	Positive charged surface: 451.613	Negative charged surface: 263.191	Volume: 372.625
Hydrophobic surface: 606.511	Hydrophilic surface: 108.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.