MMsINC Database Search


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MMsINC code: MMs00167361

Type: Neutral
Formula: C₁₈H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H28N2O4S/c1-14(2)8-11-19-18(21)15-9-12-20(13-10-15)25(22,23)17-6-4-16(24-3)5-7-17/h4-7,14-15H,8-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.339 kcal/mol

Physical Properties
Molecular Weight: 368.498 g/mol	logS: -3.38967	SlogP: 2.2582	Reactive groups: 0

Topological Properties
Globularity: 0.0930668	Sterimol/B1: 2.93428	Sterimol/B2: 5.35265	Sterimol/B3: 5.55807
Sterimol/B4: 6.08894	Sterimol/L: 17.0605

Surface and Volume Properties
Accessible surface: 642.601	Positive charged surface: 453.248	Negative charged surface: 189.354	Volume: 355
Hydrophobic surface: 495.027	Hydrophilic surface: 147.574

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.