MMsINC Database Search


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MMsINC code: MMs01682289

Type: Neutral
Formula: C₂₀H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)CCC2CCCC2)cc1

InChI:

InChI=1/C20H30N2O5S/c1-3-22(4-2)28(25,26)18-12-10-17(11-13-18)21-19(23)15-27-20(24)14-9-16-7-5-6-8-16/h10-13,16H,3-9,14-15H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7933 kcal/mol

Physical Properties
Molecular Weight: 410.535 g/mol	logS: -5.24631	SlogP: 3.1692	Reactive groups: 1

Topological Properties
Globularity: 0.0251229	Sterimol/B1: 2.61206	Sterimol/B2: 2.7343	Sterimol/B3: 5.19315
Sterimol/B4: 6.48063	Sterimol/L: 22.8321

Surface and Volume Properties
Accessible surface: 718.81	Positive charged surface: 492.648	Negative charged surface: 226.163	Volume: 392
Hydrophobic surface: 535.132	Hydrophilic surface: 183.678

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.