MMsINC Database Search


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MMsINC code: MMs02781863

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC(C)C)cc2)cc1

InChI:

InChI=1/C20H21N3O4S2/c1-14(2)13-27-17-7-3-15(4-8-17)19(24)22-16-5-9-18(10-6-16)29(25,26)23-20-21-11-12-28-20/h3-12,14H,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0929 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -5.26921	SlogP: 4.231	Reactive groups: 0

Topological Properties
Globularity: 0.0214585	Sterimol/B1: 2.93763	Sterimol/B2: 3.98948	Sterimol/B3: 4.79732
Sterimol/B4: 5.85016	Sterimol/L: 20.5372

Surface and Volume Properties
Accessible surface: 695.785	Positive charged surface: 400.178	Negative charged surface: 295.606	Volume: 376.625
Hydrophobic surface: 500.46	Hydrophilic surface: 195.325

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.