MMsINC Database Search


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MMsINC code: MMs00974899

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(OCC)cc1)c1c(noc1C)C

InChI:

InChI=1/C19H25N3O5S/c1-4-26-17-7-5-16(6-8-17)20-19(23)15-9-11-22(12-10-15)28(24,25)18-13(2)21-27-14(18)3/h5-8,15H,4,9-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5094 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -3.25445	SlogP: 2.72954	Reactive groups: 0

Topological Properties
Globularity: 0.0310582	Sterimol/B1: 3.59012	Sterimol/B2: 3.80569	Sterimol/B3: 4.14733
Sterimol/B4: 5.04896	Sterimol/L: 21.2711

Surface and Volume Properties
Accessible surface: 660.911	Positive charged surface: 407.612	Negative charged surface: 253.299	Volume: 370.5
Hydrophobic surface: 523.741	Hydrophilic surface: 137.17

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.