MMsINC Database Search


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MMsINC code: MMs01799396

Type: Neutral
Formula: C₂₁H₁₇N₃O₅S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C=2Oc3c(cc(cc3C)C)C(=O)C=2)cc1

InChI:

InChI=1/C21H17N3O5S2/c1-12-9-13(2)19-16(10-12)17(25)11-18(29-19)20(26)23-14-3-5-15(6-4-14)31(27,28)24-21-22-7-8-30-21/h3-11H,1-2H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9301 kcal/mol

Physical Properties
Molecular Weight: 455.515 g/mol	logS: -6.54462	SlogP: 3.65844	Reactive groups: 1

Topological Properties
Globularity: 0.0207751	Sterimol/B1: 3.81201	Sterimol/B2: 3.81444	Sterimol/B3: 4.81527
Sterimol/B4: 6.04847	Sterimol/L: 19.6948

Surface and Volume Properties
Accessible surface: 687.943	Positive charged surface: 352.459	Negative charged surface: 335.484	Volume: 385.5
Hydrophobic surface: 514.73	Hydrophilic surface: 173.213

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.