MMsINC Database Search


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MMsINC code: MMs01618150

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1OC)C(C)(C)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.748 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.83875	SlogP: 3.56032	Reactive groups: 0

Topological Properties
Globularity: 0.320936	Sterimol/B1: 2.26453	Sterimol/B2: 2.30274	Sterimol/B3: 7.02419
Sterimol/B4: 9.82427	Sterimol/L: 13.787

Surface and Volume Properties
Accessible surface: 646.948	Positive charged surface: 450.17	Negative charged surface: 196.778	Volume: 390.25
Hydrophobic surface: 514.817	Hydrophilic surface: 132.131

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.