MMsINC Database Search


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MMsINC code: MMs02305593

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

S(CC(=O)Nc1c2ncccc2ccc1)C(=O)N

InChI:

InChI=1/C12H11N3O2S/c13-12(17)18-7-10(16)15-9-5-1-3-8-4-2-6-14-11(8)9/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)=52.3963 kcal/mol

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

Topological Properties
Globularity: 0.00952417	Sterimol/B1: 2.56492	Sterimol/B2: 2.59493	Sterimol/B3: 2.72978
Sterimol/B4: 7.34429	Sterimol/L: 15.781

Surface and Volume Properties
Accessible surface: 471.396	Positive charged surface: 283.127	Negative charged surface: 182.733	Volume: 230.375
Hydrophobic surface: 272.061	Hydrophilic surface: 199.335

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.