MMsINC Database Search


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MMsINC code: MMs01035912

Type: Neutral
Formula: C₂₁H₁₉NO₄S₂

SMILES:

s1c-2c(cc1C(=O)N(C)c1ccccc1OCC)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C21H19NO4S2/c1-3-26-17-10-6-5-9-16(17)22(2)21(23)18-12-14-13-28(24,25)19-11-7-4-8-15(19)20(14)27-18/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.1 kcal/mol

Physical Properties
Molecular Weight: 413.518 g/mol	logS: -6.09141	SlogP: 4.6441	Reactive groups: 0

Topological Properties
Globularity: 0.270364	Sterimol/B1: 2.46796	Sterimol/B2: 4.83497	Sterimol/B3: 5.86373
Sterimol/B4: 8.07211	Sterimol/L: 13.7343

Surface and Volume Properties
Accessible surface: 616.566	Positive charged surface: 371.426	Negative charged surface: 245.141	Volume: 362.875
Hydrophobic surface: 494.942	Hydrophilic surface: 121.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.