MMsINC Database Search


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MMsINC code: MMs02051413

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

s1c(nc(C)c1CCNC(=O)Cc1ccc(F)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21FN2O2S/c1-14-19(27-21(24-14)16-5-9-18(26-2)10-6-16)11-12-23-20(25)13-15-3-7-17(22)8-4-15/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)=83.4475 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.78881	SlogP: 4.16756	Reactive groups: 0

Topological Properties
Globularity: 0.0413712	Sterimol/B1: 2.36166	Sterimol/B2: 3.34858	Sterimol/B3: 4.54098
Sterimol/B4: 8.35172	Sterimol/L: 21.6767

Surface and Volume Properties
Accessible surface: 686.514	Positive charged surface: 427.005	Negative charged surface: 259.508	Volume: 364.25
Hydrophobic surface: 617.339	Hydrophilic surface: 69.175

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.