MMsINC Database Search


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MMsINC code: MMs00263177

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1ccccc1OCC)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O4S/c1-5-17(4)22-21(24)15-23(19-9-7-8-10-20(19)27-6-2)28(25,26)18-13-11-16(3)12-14-18/h7-14,17H,5-6,15H2,1-4H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7653 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.00257	SlogP: 3.50372	Reactive groups: 0

Topological Properties
Globularity: 0.354504	Sterimol/B1: 3.66188	Sterimol/B2: 6.72585	Sterimol/B3: 6.76539
Sterimol/B4: 6.9741	Sterimol/L: 13.0606

Surface and Volume Properties
Accessible surface: 614.612	Positive charged surface: 397.755	Negative charged surface: 216.857	Volume: 393.375
Hydrophobic surface: 494.898	Hydrophilic surface: 119.714

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.