MMsINC Database Search


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MMsINC code: MMs00342073

Type: Neutral
Formula: C₁₈H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(COC)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C18H28N2O5S/c1-13-11-16(5-6-17(13)25-4)26(22,23)20-9-7-15(8-10-20)18(21)19-14(2)12-24-3/h5-6,11,14-15H,7-10,12H2,1-4H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.243 kcal/mol

Physical Properties
Molecular Weight: 384.497 g/mol	logS: -2.46057	SlogP: 1.55542	Reactive groups: 0

Topological Properties
Globularity: 0.0518842	Sterimol/B1: 2.10544	Sterimol/B2: 4.09723	Sterimol/B3: 4.47916
Sterimol/B4: 7.41025	Sterimol/L: 19.5713

Surface and Volume Properties
Accessible surface: 667.718	Positive charged surface: 502.67	Negative charged surface: 165.048	Volume: 361.375
Hydrophobic surface: 558.334	Hydrophilic surface: 109.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.