MMsINC Database Search


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MMsINC code: MMs00145763

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(C)C)C)c1ccc(OC)cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-14(2)16-6-8-17(9-7-16)21-20(23)15(3)22(27(5,24)25)18-10-12-19(26-4)13-11-18/h6-15H,1-5H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.606 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.17682	SlogP: 3.6118	Reactive groups: 0

Topological Properties
Globularity: 0.100533	Sterimol/B1: 3.93817	Sterimol/B2: 4.44626	Sterimol/B3: 5.18576
Sterimol/B4: 7.41338	Sterimol/L: 16.6327

Surface and Volume Properties
Accessible surface: 654.363	Positive charged surface: 422.654	Negative charged surface: 231.709	Volume: 372.75
Hydrophobic surface: 508.911	Hydrophilic surface: 145.452

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.