MMsINC Database Search


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MMsINC code: MMs00877878

Type: Neutral
Formula: C₁₅H₁₄N₄O₄S₃

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C15H14N4O4S3/c1-11-8-9-16-15(17-11)19-25(20,21)13-6-4-12(5-7-13)18-26(22,23)14-3-2-10-24-14/h2-10,18H,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.37959 kcal/mol

Physical Properties
Molecular Weight: 410.499 g/mol	logS: -4.49156	SlogP: 2.44812	Reactive groups: 0

Topological Properties
Globularity: 0.107674	Sterimol/B1: 3.55443	Sterimol/B2: 3.99477	Sterimol/B3: 4.93683
Sterimol/B4: 6.61164	Sterimol/L: 17.3439

Surface and Volume Properties
Accessible surface: 601.737	Positive charged surface: 295.563	Negative charged surface: 306.174	Volume: 328.75
Hydrophobic surface: 410.447	Hydrophilic surface: 191.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.