MMsINC Database Search


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MMsINC code: MMs00957961

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)NCCCO)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O4S/c1-16-4-8-18(9-5-16)14-22(15-20(24)21-12-3-13-23)27(25,26)19-10-6-17(2)7-11-19/h4-11,23H,3,12-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4318 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.18598	SlogP: 2.25934	Reactive groups: 0

Topological Properties
Globularity: 0.102726	Sterimol/B1: 2.46169	Sterimol/B2: 2.55039	Sterimol/B3: 6.34324
Sterimol/B4: 8.86035	Sterimol/L: 17.8889

Surface and Volume Properties
Accessible surface: 660.883	Positive charged surface: 419.914	Negative charged surface: 240.969	Volume: 374.5
Hydrophobic surface: 506.104	Hydrophilic surface: 154.779

Pharmacophoric Properties
Hydrogen bond donors: 2	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.