MMsINC Database Search


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MMsINC code: MMs02305592

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

S(CC(=O)Nc1cc2c(nccc2)cc1)C(=O)N

InChI:

InChI=1/C12H11N3O2S/c13-12(17)18-7-11(16)15-9-3-4-10-8(6-9)2-1-5-14-10/h1-6H,7H2,(H2,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.276 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -3.50191	SlogP: 1.9852	Reactive groups: 0

Topological Properties
Globularity: 0.0117548	Sterimol/B1: 2.46191	Sterimol/B2: 2.64034	Sterimol/B3: 2.75119
Sterimol/B4: 6.48689	Sterimol/L: 16.6515

Surface and Volume Properties
Accessible surface: 477.09	Positive charged surface: 282.991	Negative charged surface: 188.908	Volume: 231.25
Hydrophobic surface: 264.559	Hydrophilic surface: 212.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.