MMsINC Database Search


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MMsINC code: MMs00141812

Type: Neutral
Formula: C₁₇H₂₅N₃O₆S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCN(CC1)C(OCC)=O)c1cc(OC)ccc1)C

InChI:

InChI=1/C17H25N3O6S/c1-4-26-17(22)19-10-8-18(9-11-19)16(21)13-20(27(3,23)24)14-6-5-7-15(12-14)25-2/h5-7,12H,4,8-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6643 kcal/mol

Physical Properties
Molecular Weight: 399.468 g/mol	logS: -2.03485	SlogP: 0.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0702336	Sterimol/B1: 3.33901	Sterimol/B2: 3.79155	Sterimol/B3: 5.0747
Sterimol/B4: 6.91863	Sterimol/L: 20.3245

Surface and Volume Properties
Accessible surface: 655.693	Positive charged surface: 462.569	Negative charged surface: 193.124	Volume: 359
Hydrophobic surface: 507.665	Hydrophilic surface: 148.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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.