MMsINC Database Search


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MMsINC code: MMs01511445

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(cc(c2)C)C)c(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-14-10-15(2)12-17(11-14)21-20(23)19-13-18(5-4-16(19)3)27(24,25)22-6-8-26-9-7-22/h4-5,10-13H,6-9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.384 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.98167	SlogP: 2.88506	Reactive groups: 0

Topological Properties
Globularity: 0.0407721	Sterimol/B1: 2.12315	Sterimol/B2: 2.21079	Sterimol/B3: 5.20153
Sterimol/B4: 9.55996	Sterimol/L: 17.59

Surface and Volume Properties
Accessible surface: 649.307	Positive charged surface: 421.577	Negative charged surface: 227.73	Volume: 359.125
Hydrophobic surface: 558.912	Hydrophilic surface: 90.395

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.