MMsINC Database Search


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MMsINC code: MMs01302962

Type: Neutral
Formula: C₁₅H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N(CCO)CCO

InChI:

InChI=1/C15H24N2O5S/c1-3-17(4-2)23(21,22)14-7-5-13(6-8-14)15(20)16(9-11-18)10-12-19/h5-8,18-19H,3-4,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8675 kcal/mol

Physical Properties
Molecular Weight: 344.432 g/mol	logS: -1.58792	SlogP: 0.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0659467	Sterimol/B1: 2.58619	Sterimol/B2: 2.80999	Sterimol/B3: 5.34684
Sterimol/B4: 6.12341	Sterimol/L: 16.1261

Surface and Volume Properties
Accessible surface: 570.673	Positive charged surface: 394.96	Negative charged surface: 175.713	Volume: 321.375
Hydrophobic surface: 363.878	Hydrophilic surface: 206.795

Pharmacophoric Properties
Hydrogen bond donors: 2	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.