MMsINC Database Search


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MMsINC code: MMs02134372

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(c1ncnc2c1cc(OC)c(OC)c2)c1ncccc1

InChI:

InChI=1/C15H13N3O2S/c1-19-12-7-10-11(8-13(12)20-2)17-9-18-15(10)21-14-5-3-4-6-16-14/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0772 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.44482	SlogP: 3.1932	Reactive groups: 0

Topological Properties
Globularity: 0.00634657	Sterimol/B1: 2.35331	Sterimol/B2: 2.37407	Sterimol/B3: 2.38407
Sterimol/B4: 8.38531	Sterimol/L: 16.3156

Surface and Volume Properties
Accessible surface: 520.192	Positive charged surface: 374.949	Negative charged surface: 138.991	Volume: 272.75
Hydrophobic surface: 402.261	Hydrophilic surface: 117.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.