MMsINC Database Search


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MMsINC code: MMs00219182

Type: Neutral
Formula: C₁₇H₁₆N₄O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H16N4O5S2/c1-26-14-5-9-16(10-6-14)27(22,23)20-13-3-7-15(8-4-13)28(24,25)21-17-18-11-2-12-19-17/h2-12,20H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6523 kcal/mol

Physical Properties
Molecular Weight: 420.47 g/mol	logS: -4.26354	SlogP: 2.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0580596	Sterimol/B1: 2.99395	Sterimol/B2: 3.43158	Sterimol/B3: 4.15973
Sterimol/B4: 7.44065	Sterimol/L: 18.3096

Surface and Volume Properties
Accessible surface: 623.108	Positive charged surface: 378.528	Negative charged surface: 244.58	Volume: 346.125
Hydrophobic surface: 415.271	Hydrophilic surface: 207.837

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.