MMsINC Database Search


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MMsINC code: MMs03688175

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)N(Cc1ccccc1)C)CO)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H28N2O4S/c1-21(2,3)17-10-12-18(13-11-17)28(26,27)22-19(15-24)20(25)23(4)14-16-8-6-5-7-9-16/h5-13,19,22,24H,14-15H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1734 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.87438	SlogP: 2.5483	Reactive groups: 0

Topological Properties
Globularity: 0.167486	Sterimol/B1: 3.8757	Sterimol/B2: 3.97676	Sterimol/B3: 5.84338
Sterimol/B4: 7.07579	Sterimol/L: 14.2309

Surface and Volume Properties
Accessible surface: 643.961	Positive charged surface: 406.361	Negative charged surface: 237.6	Volume: 388.25
Hydrophobic surface: 449.174	Hydrophilic surface: 194.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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.