MMsINC Database Search


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MMsINC code: MMs02957278

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-16(2)13-21-20(23)15-22(14-18-7-5-4-6-8-18)26(24,25)19-11-9-17(3)10-12-19/h4-12,16H,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.863 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.44358	SlogP: 3.22452	Reactive groups: 0

Topological Properties
Globularity: 0.0781167	Sterimol/B1: 2.4086	Sterimol/B2: 2.5409	Sterimol/B3: 5.07936
Sterimol/B4: 11.6897	Sterimol/L: 15.7762

Surface and Volume Properties
Accessible surface: 653.578	Positive charged surface: 400.19	Negative charged surface: 253.389	Volume: 368
Hydrophobic surface: 534.967	Hydrophilic surface: 118.611

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