MMsINC Database Search


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MMsINC code: MMs00164827

Type: Neutral
Formula: C₂₁H₂₁N₃O₆S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1

InChI:

InChI=1/C21H21N3O6S/c1-28-17-12-14(13-18(29-2)20(17)30-3)21(25)23-15-7-9-16(10-8-15)31(26,27)24-19-6-4-5-11-22-19/h4-13H,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.111 kcal/mol

Physical Properties
Molecular Weight: 443.48 g/mol	logS: -4.22097	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0319964	Sterimol/B1: 2.30388	Sterimol/B2: 3.08154	Sterimol/B3: 4.5898
Sterimol/B4: 9.23321	Sterimol/L: 19.3084

Surface and Volume Properties
Accessible surface: 705.705	Positive charged surface: 482.114	Negative charged surface: 223.591	Volume: 390.375
Hydrophobic surface: 559.13	Hydrophilic surface: 146.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.