MMsINC Database Search


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MMsINC code: MMs01441833

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1C)C)=O

InChI:

InChI=1/C21H26N2O5S/c1-5-23(6-2)29(26,27)18-13-11-17(12-14-18)21(25)28-16(4)20(24)22-19-10-8-7-9-15(19)3/h7-14,16H,5-6H2,1-4H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9822 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.8187	SlogP: 3.20952	Reactive groups: 0

Topological Properties
Globularity: 0.0475066	Sterimol/B1: 2.41303	Sterimol/B2: 4.28276	Sterimol/B3: 5.20876
Sterimol/B4: 6.44075	Sterimol/L: 21.0406

Surface and Volume Properties
Accessible surface: 702.666	Positive charged surface: 410.727	Negative charged surface: 291.939	Volume: 394.5
Hydrophobic surface: 528.705	Hydrophilic surface: 173.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.