MMsINC Database Search


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MMsINC code: MMs01270368

Type: Neutral
Formula: C₂₀H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NCc1ccc(F)cc1)=O

InChI:

InChI=1/C20H21FN2O5S/c21-17-7-3-15(4-8-17)13-22-19(24)14-28-20(25)16-5-9-18(10-6-16)29(26,27)23-11-1-2-12-23/h3-10H,1-2,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2194 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -4.468	SlogP: 2.3498	Reactive groups: 0

Topological Properties
Globularity: 0.0379901	Sterimol/B1: 3.52665	Sterimol/B2: 3.826	Sterimol/B3: 4.44685
Sterimol/B4: 5.13442	Sterimol/L: 21.9425

Surface and Volume Properties
Accessible surface: 695.917	Positive charged surface: 411.705	Negative charged surface: 284.212	Volume: 369.75
Hydrophobic surface: 541.97	Hydrophilic surface: 153.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.