MMsINC Database Search


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MMsINC code: MMs01117202

Type: Neutral
Formula: C₁₈H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1OC)c1cc(ccc1OC)C)C

InChI:

InChI=1/C18H22N2O5S/c1-13-9-10-17(25-3)15(11-13)20(26(4,22)23)12-18(21)19-14-7-5-6-8-16(14)24-2/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.009 kcal/mol

Physical Properties
Molecular Weight: 378.449 g/mol	logS: -3.86955	SlogP: 2.41692	Reactive groups: 0

Topological Properties
Globularity: 0.243989	Sterimol/B1: 2.45649	Sterimol/B2: 4.45381	Sterimol/B3: 5.78021
Sterimol/B4: 7.29092	Sterimol/L: 14.8043

Surface and Volume Properties
Accessible surface: 622.909	Positive charged surface: 421.195	Negative charged surface: 201.714	Volume: 345.625
Hydrophobic surface: 538.837	Hydrophilic surface: 84.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.