MMsINC Database Search


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MMsINC code: MMs02941174

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S=C(Nc1cc(OC)c(OC)c(OC)c1)NCc1ccc(F)cc1

InChI:

InChI=1/C17H19FN2O3S/c1-21-14-8-13(9-15(22-2)16(14)23-3)20-17(24)19-10-11-4-6-12(18)7-5-11/h4-9H,10H2,1-3H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.415 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -4.85885	SlogP: 3.6045	Reactive groups: 0

Topological Properties
Globularity: 0.0344044	Sterimol/B1: 2.25872	Sterimol/B2: 3.4719	Sterimol/B3: 3.63318
Sterimol/B4: 9.51478	Sterimol/L: 18.6432

Surface and Volume Properties
Accessible surface: 613.973	Positive charged surface: 433.32	Negative charged surface: 180.652	Volume: 323
Hydrophobic surface: 507.472	Hydrophilic surface: 106.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.