MMsINC Database Search


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MMsINC code: MMs00903228

Type: Neutral
Formula: C₂₁H₂₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H27FN2O4S/c1-4-7-14-24(5-2)29(26,27)20-15-16(8-13-19(20)22)21(25)23-17-9-11-18(12-10-17)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)=65.7503 kcal/mol

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

Topological Properties
Globularity: 0.0396595	Sterimol/B1: 2.36738	Sterimol/B2: 3.37841	Sterimol/B3: 4.19485
Sterimol/B4: 10.5266	Sterimol/L: 19.9178

Surface and Volume Properties
Accessible surface: 716.153	Positive charged surface: 448.886	Negative charged surface: 267.267	Volume: 393.5
Hydrophobic surface: 554.531	Hydrophilic surface: 161.622

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.