MMsINC Database Search


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MMsINC code: MMs03756528

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(O)cc1)c1ncccn1

InChI:

InChI=1/C12H11N3O2S/c16-10-4-2-9(3-5-10)15-11(17)8-18-12-13-6-1-7-14-12/h1-7,16H,8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3373 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -3.54536	SlogP: 1.913	Reactive groups: 0

Topological Properties
Globularity: 0.0104654	Sterimol/B1: 2.52577	Sterimol/B2: 2.61726	Sterimol/B3: 3.49026
Sterimol/B4: 4.04581	Sterimol/L: 17.1464

Surface and Volume Properties
Accessible surface: 487.292	Positive charged surface: 311.88	Negative charged surface: 175.412	Volume: 233.25
Hydrophobic surface: 327.755	Hydrophilic surface: 159.537

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.