MMsINC Database Search


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MMsINC code: MMs02773758

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H26N2O4S/c1-15(24)17-6-5-7-18(14-17)22-20(25)13-10-16-8-11-19(12-9-16)28(26,27)23-21(2,3)4/h5-9,11-12,14,23H,10,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6799 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.43014	SlogP: 3.53727	Reactive groups: 0

Topological Properties
Globularity: 0.0297456	Sterimol/B1: 2.57235	Sterimol/B2: 3.66868	Sterimol/B3: 3.92942
Sterimol/B4: 7.25433	Sterimol/L: 20.2688

Surface and Volume Properties
Accessible surface: 682.488	Positive charged surface: 405.91	Negative charged surface: 276.578	Volume: 379.375
Hydrophobic surface: 481.928	Hydrophilic surface: 200.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.