MMsINC Database Search


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MMsINC code: MMs00979967

Type: Neutral
Formula: C₁₉H₂₇N₃O₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.852 kcal/mol

Physical Properties
Molecular Weight: 409.507 g/mol	logS: -3.92722	SlogP: 2.80014	Reactive groups: 0

Topological Properties
Globularity: 0.104824	Sterimol/B1: 2.24326	Sterimol/B2: 3.92717	Sterimol/B3: 4.17584
Sterimol/B4: 10.7954	Sterimol/L: 15.8869

Surface and Volume Properties
Accessible surface: 662.091	Positive charged surface: 415.762	Negative charged surface: 246.329	Volume: 379.875
Hydrophobic surface: 496.745	Hydrophilic surface: 165.346

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.