MMsINC Database Search


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MMsINC code: MMs01063709

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1C(OCC)=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H26N2O4S/c1-2-26-20(23)19-9-5-6-12-22(19)27(24,25)14-10-11-18-16(13-14)15-7-3-4-8-17(15)21-18/h10-11,13,19,21H,2-9,12H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9367 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.16668	SlogP: 3.15294	Reactive groups: 0

Topological Properties
Globularity: 0.0890456	Sterimol/B1: 2.54327	Sterimol/B2: 3.8916	Sterimol/B3: 4.58951
Sterimol/B4: 8.0417	Sterimol/L: 17.6907

Surface and Volume Properties
Accessible surface: 631.098	Positive charged surface: 455.6	Negative charged surface: 171.205	Volume: 359.75
Hydrophobic surface: 516.808	Hydrophilic surface: 114.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.