MMsINC Database Search


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MMsINC code: MMs00344259

Type: Neutral
Formula: C₁₈H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC1CC1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C18H26N2O4S/c1-3-24-17-7-6-16(12-13(17)2)25(22,23)20-10-8-14(9-11-20)18(21)19-15-4-5-15/h6-7,12,14-15H,3-5,8-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5254 kcal/mol

Physical Properties
Molecular Weight: 366.482 g/mol	logS: -2.87031	SlogP: 2.07302	Reactive groups: 0

Topological Properties
Globularity: 0.138569	Sterimol/B1: 2.30311	Sterimol/B2: 4.02339	Sterimol/B3: 4.76356
Sterimol/B4: 9.46397	Sterimol/L: 16.3266

Surface and Volume Properties
Accessible surface: 633.858	Positive charged surface: 426.046	Negative charged surface: 207.812	Volume: 348
Hydrophobic surface: 471.449	Hydrophilic surface: 162.409

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.