MMsINC Database Search


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MMsINC code: MMs01354038

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S₂

SMILES:

s1ccnc1NC(=O)COc1ccc(N(S(=O)(=O)c2ccc(OCC)cc2)C)cc1

InChI:

InChI=1/C20H21N3O5S2/c1-3-27-16-8-10-18(11-9-16)30(25,26)23(2)15-4-6-17(7-5-15)28-14-19(24)22-20-21-12-13-29-20/h4-13H,3,14H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9543 kcal/mol

Physical Properties
Molecular Weight: 447.536 g/mol	logS: -5.01807	SlogP: 3.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0350587	Sterimol/B1: 2.16873	Sterimol/B2: 3.51404	Sterimol/B3: 4.2775
Sterimol/B4: 8.86415	Sterimol/L: 23.305

Surface and Volume Properties
Accessible surface: 723.156	Positive charged surface: 446.271	Negative charged surface: 276.885	Volume: 393.625
Hydrophobic surface: 554.152	Hydrophilic surface: 169.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.