MMsINC Database Search


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MMsINC code: MMs01222828

Type: Ionized
Formula: C₁₂H₁₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C12H11N3O3S/c13-19(17,18)11-5-3-10(4-6-11)15-12(16)9-2-1-7-14-8-9/h1-8H,(H3,13,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3633 kcal/mol

Physical Properties
Molecular Weight: 276.296 g/mol	logS: -2.34773	SlogP: 1.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0285555	Sterimol/B1: 2.67041	Sterimol/B2: 3.16761	Sterimol/B3: 3.73029
Sterimol/B4: 4.06574	Sterimol/L: 15.8518

Surface and Volume Properties
Accessible surface: 471.128	Positive charged surface: 236.178	Negative charged surface: 234.95	Volume: 235.875
Hydrophobic surface: 308.132	Hydrophilic surface: 162.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01222827
ENAMINE-ZINC00065347