MMsINC Database Search


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MMsINC code: MMs01265175

Type: Neutral
Formula: C₂₂H₂₁N₃O₅S₂

SMILES:

S(Cc1cc(ccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)C)c1ncccn1

InChI:

InChI=1/C22H21N3O5S2/c1-15(26)17-7-10-20(18(13-17)14-31-22-23-11-4-12-24-22)30-21(27)16-5-8-19(9-6-16)32(28,29)25(2)3/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1701 kcal/mol

Physical Properties
Molecular Weight: 471.558 g/mol	logS: -6.01867	SlogP: 3.7074	Reactive groups: 0

Topological Properties
Globularity: 0.0656864	Sterimol/B1: 2.25831	Sterimol/B2: 3.60027	Sterimol/B3: 4.11141
Sterimol/B4: 11.5004	Sterimol/L: 18.9259

Surface and Volume Properties
Accessible surface: 745.444	Positive charged surface: 457.795	Negative charged surface: 287.649	Volume: 415.75
Hydrophobic surface: 560.831	Hydrophilic surface: 184.613

Pharmacophoric Properties
Hydrogen bond donors: 0	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.