MMsINC Database Search


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MMsINC code: MMs00837746

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H13N3O2S/c16-12-6-8-13(9-7-12)21(19,20)18-14-5-1-3-11-4-2-10-17-15(11)14/h1-10,18H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5455 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -3.35614	SlogP: 2.6178	Reactive groups: 0

Topological Properties
Globularity: 0.310751	Sterimol/B1: 2.45113	Sterimol/B2: 3.32673	Sterimol/B3: 6.0659
Sterimol/B4: 6.46746	Sterimol/L: 12.2014

Surface and Volume Properties
Accessible surface: 495.677	Positive charged surface: 284.605	Negative charged surface: 205.918	Volume: 265.75
Hydrophobic surface: 342.795	Hydrophilic surface: 152.882

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.