MMsINC Database Search


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MMsINC code: MMs01337096

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NCC(=O)Nc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C20H23N3O5S/c1-15(24)16-2-4-18(5-3-16)22-20(25)14-21-17-6-8-19(9-7-17)29(26,27)23-10-12-28-13-11-23/h2-9,21H,10-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.398 kcal/mol

Physical Properties
Molecular Weight: 417.486 g/mol	logS: -3.69508	SlogP: 1.9607	Reactive groups: 0

Topological Properties
Globularity: 0.02609	Sterimol/B1: 3.00992	Sterimol/B2: 3.85515	Sterimol/B3: 4.74882
Sterimol/B4: 5.06247	Sterimol/L: 22.4544

Surface and Volume Properties
Accessible surface: 689.383	Positive charged surface: 437.438	Negative charged surface: 251.946	Volume: 377
Hydrophobic surface: 519.036	Hydrophilic surface: 170.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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.