MMsINC Database Search


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MMsINC code: MMs00903173

Type: Neutral
Formula: C₂₁H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1cc(ccc1F)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H27FN2O4S/c1-4-7-14-24(5-2)29(26,27)20-15-16(12-13-17(20)22)21(25)23-18-10-8-9-11-19(18)28-6-3/h8-13,15H,4-7,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9686 kcal/mol

Physical Properties
Molecular Weight: 422.521 g/mol	logS: -5.31241	SlogP: 4.2874	Reactive groups: 0

Topological Properties
Globularity: 0.0767926	Sterimol/B1: 2.30343	Sterimol/B2: 3.01151	Sterimol/B3: 5.65155
Sterimol/B4: 9.03655	Sterimol/L: 17.4336

Surface and Volume Properties
Accessible surface: 709.056	Positive charged surface: 447.737	Negative charged surface: 261.319	Volume: 396.125
Hydrophobic surface: 557.825	Hydrophilic surface: 151.231

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.