MMsINC Database Search


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MMsINC code: MMs02646438

Type: Ionized
Formula: C₉H₈N₃O₂S₂-

SMILES:

s1ccnc1Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C9H8N3O2S2/c10-16(13,14)8-3-1-7(2-4-8)12-9-11-5-6-15-9/h1-6H,(H2-,10,11,12,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9265 kcal/mol

Physical Properties
Molecular Weight: 254.314 g/mol	logS: -2.72757	SlogP: 1.8583	Reactive groups: 0

Topological Properties
Globularity: 0.033534	Sterimol/B1: 2.78935	Sterimol/B2: 3.11428	Sterimol/B3: 3.54212
Sterimol/B4: 4.75844	Sterimol/L: 14.3992

Surface and Volume Properties
Accessible surface: 430.855	Positive charged surface: 191.806	Negative charged surface: 239.049	Volume: 205.625
Hydrophobic surface: 276.489	Hydrophilic surface: 154.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02646437
PUBCHEM-ZINC00256126