MMsINC Database Search


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MMsINC code: MMs02657502

Type: Ionized
Formula: C₁₂H₁₂N₃O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cnccc1Nc1ccc(cc1)C

InChI:

InChI=1/C12H12N3O2S/c1-9-2-4-10(5-3-9)15-11-6-7-14-8-12(11)18(13,16)17/h2-8H,1H3,(H2-,13,14,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3737 kcal/mol

Physical Properties
Molecular Weight: 262.313 g/mol	logS: -2.47198	SlogP: 2.10522	Reactive groups: 0

Topological Properties
Globularity: 0.0432684	Sterimol/B1: 2.6828	Sterimol/B2: 3.8074	Sterimol/B3: 4.3478
Sterimol/B4: 4.99719	Sterimol/L: 13.7258

Surface and Volume Properties
Accessible surface: 467.115	Positive charged surface: 255.655	Negative charged surface: 211.461	Volume: 234.875
Hydrophobic surface: 353.841	Hydrophilic surface: 113.274

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:

MMs02657501
PUBCHEM-ZINC00334927