MMsINC Database Search


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MMsINC code: MMs00164459

Type: Neutral
Formula: C₂₁H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H24N2O5S/c1-2-28-21(25)17-8-10-18(11-9-17)22-20(24)16-12-14-23(15-13-16)29(26,27)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1515 kcal/mol

Physical Properties
Molecular Weight: 416.498 g/mol	logS: -4.31267	SlogP: 2.9027	Reactive groups: 0

Topological Properties
Globularity: 0.0265198	Sterimol/B1: 2.82315	Sterimol/B2: 3.23691	Sterimol/B3: 4.74693
Sterimol/B4: 4.96229	Sterimol/L: 23.6612

Surface and Volume Properties
Accessible surface: 701.631	Positive charged surface: 432.812	Negative charged surface: 268.819	Volume: 381.875
Hydrophobic surface: 553.83	Hydrophilic surface: 147.801

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.