MMsINC Database Search


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MMsINC code: MMs01451389

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)COC(=O)c2cccc(C)c2C)cc1

InChI:

InChI=1/C21H26N2O5S/c1-5-23(6-2)29(26,27)18-12-10-17(11-13-18)22-20(24)14-28-21(25)19-9-7-8-15(3)16(19)4/h7-13H,5-6,14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.277 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -5.27886	SlogP: 3.12944	Reactive groups: 0

Topological Properties
Globularity: 0.0230044	Sterimol/B1: 2.55885	Sterimol/B2: 2.57583	Sterimol/B3: 5.12211
Sterimol/B4: 6.81916	Sterimol/L: 21.5708

Surface and Volume Properties
Accessible surface: 695.931	Positive charged surface: 427.062	Negative charged surface: 268.87	Volume: 391.375
Hydrophobic surface: 528.981	Hydrophilic surface: 166.95

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.