MMsINC Database Search


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MMsINC code: MMs00979965

Type: Neutral
Formula: C₁₉H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1ccc(OCC)cc1)c1c(noc1C)C

InChI:

InChI=1/C19H27N3O5S/c1-6-13(3)20-18(23)12-22(16-8-10-17(11-9-16)26-7-2)28(24,25)19-14(4)21-27-15(19)5/h8-11,13H,6-7,12H2,1-5H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4583 kcal/mol

Physical Properties
Molecular Weight: 409.507 g/mol	logS: -3.80178	SlogP: 2.80014	Reactive groups: 0

Topological Properties
Globularity: 0.0599283	Sterimol/B1: 3.57572	Sterimol/B2: 3.61093	Sterimol/B3: 4.70267
Sterimol/B4: 8.83937	Sterimol/L: 17.0841

Surface and Volume Properties
Accessible surface: 671.439	Positive charged surface: 411.401	Negative charged surface: 260.038	Volume: 380.875
Hydrophobic surface: 504.834	Hydrophilic surface: 166.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.