MMsINC Database Search


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MMsINC code: MMs01236813

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₅S₂

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)cc(OC)cc2

InChI:

InChI=1/C20H19ClN2O5S2/c1-27-14-4-7-16-17(12-14)29-19(18(16)21)20(24)22-13-2-5-15(6-3-13)30(25,26)23-8-10-28-11-9-23/h2-7,12H,8-11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.291 kcal/mol

Physical Properties
Molecular Weight: 466.966 g/mol	logS: -5.99793	SlogP: 3.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0231572	Sterimol/B1: 3.05847	Sterimol/B2: 3.42535	Sterimol/B3: 4.73992
Sterimol/B4: 5.19089	Sterimol/L: 22.386

Surface and Volume Properties
Accessible surface: 693.361	Positive charged surface: 406.116	Negative charged surface: 281.97	Volume: 386.25
Hydrophobic surface: 582.948	Hydrophilic surface: 110.413

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.