MMsINC Database Search


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MMsINC code: MMs00442853

Type: Neutral
Formula: C₁₁H₁₁N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)NCc2cccnc2)cc1C(=O)N

InChI:

InChI=1/C11H11N3O3S2/c12-11(15)10-4-9(7-18-10)19(16,17)14-6-8-2-1-3-13-5-8/h1-5,7,14H,6H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2314 kcal/mol

Physical Properties
Molecular Weight: 297.359 g/mol	logS: -1.79141	SlogP: 0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0747452	Sterimol/B1: 2.54867	Sterimol/B2: 3.876	Sterimol/B3: 4.03647
Sterimol/B4: 6.832	Sterimol/L: 15.39

Surface and Volume Properties
Accessible surface: 493.371	Positive charged surface: 260.991	Negative charged surface: 232.38	Volume: 241.625
Hydrophobic surface: 284.852	Hydrophilic surface: 208.519

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.