MMsINC Database Search


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MMsINC code: MMs01017094

Type: Neutral
Formula: C₁₆H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)NCCCO)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C16H25N3O5S/c1-24-14-3-5-15(6-4-14)25(22,23)19-10-7-13(8-11-19)18-16(21)17-9-2-12-20/h3-6,13,20H,2,7-12H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.81268 kcal/mol

Physical Properties
Molecular Weight: 371.458 g/mol	logS: -1.91422	SlogP: 0.5299	Reactive groups: 1

Topological Properties
Globularity: 0.0736298	Sterimol/B1: 2.52111	Sterimol/B2: 3.617	Sterimol/B3: 4.6492
Sterimol/B4: 8.93447	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 638.498	Positive charged surface: 464.808	Negative charged surface: 173.69	Volume: 334.75
Hydrophobic surface: 452.842	Hydrophilic surface: 185.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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.