MMsINC Database Search


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MMsINC code: MMs02047208

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

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

InChI:

InChI=1/C21H21FN2O2S/c1-3-26-18-10-6-15(7-11-18)20(25)23-13-12-19-14(2)24-21(27-19)16-4-8-17(22)9-5-16/h4-11H,3,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0565 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -6.05455	SlogP: 4.62879	Reactive groups: 0

Topological Properties
Globularity: 0.0348223	Sterimol/B1: 2.45311	Sterimol/B2: 4.39207	Sterimol/B3: 5.03633
Sterimol/B4: 5.3795	Sterimol/L: 23.266

Surface and Volume Properties
Accessible surface: 683.18	Positive charged surface: 394.792	Negative charged surface: 288.388	Volume: 365
Hydrophobic surface: 593.14	Hydrophilic surface: 90.04

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.