MMsINC Database Search


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MMsINC code: MMs00169119

Type: Neutral
Formula: C₁₈H₂₇N₃O₆S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)N2CCN(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C18H27N3O6S/c1-4-26-18(23)21-11-9-20(10-12-21)17(22)13-27-15-5-7-16(8-6-15)28(24,25)19-14(2)3/h5-8,14,19H,4,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8115 kcal/mol

Physical Properties
Molecular Weight: 413.495 g/mol	logS: -2.61369	SlogP: 1.0528	Reactive groups: 0

Topological Properties
Globularity: 0.0406021	Sterimol/B1: 1.969	Sterimol/B2: 3.78605	Sterimol/B3: 4.51778
Sterimol/B4: 8.67916	Sterimol/L: 19.4197

Surface and Volume Properties
Accessible surface: 707.334	Positive charged surface: 477.451	Negative charged surface: 229.883	Volume: 378.25
Hydrophobic surface: 488.329	Hydrophilic surface: 219.005

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.