MMsINC Database Search


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MMsINC code: MMs00344262

Type: Neutral
Formula: C₂₀H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1occc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C20H26N2O5S/c1-3-26-19-7-6-18(13-15(19)2)28(24,25)22-10-8-16(9-11-22)20(23)21-14-17-5-4-12-27-17/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4425 kcal/mol

Physical Properties
Molecular Weight: 406.503 g/mol	logS: -3.8374	SlogP: 2.97022	Reactive groups: 0

Topological Properties
Globularity: 0.047107	Sterimol/B1: 2.50431	Sterimol/B2: 3.01474	Sterimol/B3: 5.57404
Sterimol/B4: 7.1822	Sterimol/L: 20.544

Surface and Volume Properties
Accessible surface: 699.129	Positive charged surface: 441.997	Negative charged surface: 257.132	Volume: 375.125
Hydrophobic surface: 563.188	Hydrophilic surface: 135.941

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.