MMsINC Database Search


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MMsINC code: MMs00444757

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccccc2)cc1C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.22 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -3.64082	SlogP: 3.2205	Reactive groups: 0

Topological Properties
Globularity: 0.0596221	Sterimol/B1: 2.80986	Sterimol/B2: 3.62802	Sterimol/B3: 5.02077
Sterimol/B4: 7.5386	Sterimol/L: 16.2749

Surface and Volume Properties
Accessible surface: 583.227	Positive charged surface: 318.979	Negative charged surface: 264.249	Volume: 321.875
Hydrophobic surface: 471.64	Hydrophilic surface: 111.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.