MMsINC Database Search


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MMsINC code: MMs03614620

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(OCC(=O)NCCCOCC)cc1

InChI:

InChI=1/C21H28N2O5S/c1-3-27-15-7-14-22-21(24)17-28-19-10-12-20(13-11-19)29(25,26)23(2)16-18-8-5-4-6-9-18/h4-6,8-13H,3,7,14-17H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3975 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -3.96091	SlogP: 2.6953	Reactive groups: 0

Topological Properties
Globularity: 0.0209562	Sterimol/B1: 2.50313	Sterimol/B2: 3.47469	Sterimol/B3: 3.94388
Sterimol/B4: 7.18354	Sterimol/L: 25.7474

Surface and Volume Properties
Accessible surface: 754.577	Positive charged surface: 507.62	Negative charged surface: 246.957	Volume: 402.75
Hydrophobic surface: 609.763	Hydrophilic surface: 144.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.