MMsINC Database Search


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MMsINC code: MMs00445227

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2ncccc2)cc1C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15N3O3S2/c1-12-6-2-3-7-14(12)19-17(21)15-10-13(11-24-15)25(22,23)20-16-8-4-5-9-18-16/h2-11H,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4802 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -4.03697	SlogP: 3.50462	Reactive groups: 0

Topological Properties
Globularity: 0.0579384	Sterimol/B1: 2.21365	Sterimol/B2: 3.67719	Sterimol/B3: 4.12807
Sterimol/B4: 7.8089	Sterimol/L: 17.0599

Surface and Volume Properties
Accessible surface: 591.535	Positive charged surface: 294.847	Negative charged surface: 296.688	Volume: 321.5
Hydrophobic surface: 466.107	Hydrophilic surface: 125.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.