MMsINC Database Search


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MMsINC code: MMs01384918

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)Nc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C21H26N2O5S/c1-5-23(6-2)29(26,27)19-9-7-8-17(13-19)21(25)28-14-20(24)22-18-11-15(3)10-16(4)12-18/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)=75.2293 kcal/mol

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

Topological Properties
Globularity: 0.039228	Sterimol/B1: 2.22432	Sterimol/B2: 2.87132	Sterimol/B3: 5.9961
Sterimol/B4: 6.05052	Sterimol/L: 21.9821

Surface and Volume Properties
Accessible surface: 719.355	Positive charged surface: 437.577	Negative charged surface: 281.778	Volume: 396.875
Hydrophobic surface: 542.788	Hydrophilic surface: 176.567

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.