MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01581571

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1ccc(cc1O)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H22N2O4S/c1-12-5-7-15(16(21)10-12)20-18(22)8-9-19-25(23,24)17-11-13(2)4-6-14(17)3/h4-7,10-11,19,21H,8-9H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1636 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.84757	SlogP: 2.62456	Reactive groups: 0

Topological Properties
Globularity: 0.0650577	Sterimol/B1: 3.5541	Sterimol/B2: 3.88723	Sterimol/B3: 4.88049
Sterimol/B4: 6.12107	Sterimol/L: 16.5885

Surface and Volume Properties
Accessible surface: 630.169	Positive charged surface: 377.874	Negative charged surface: 252.296	Volume: 334.875
Hydrophobic surface: 474.947	Hydrophilic surface: 155.222

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.