MMsINC Database Search


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MMsINC code: MMs00072623

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S=C1N(C)C(=O)C(=Cc2c3c([nH]c2)cccc3)C(=O)N1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4338 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.1423	SlogP: 1.7666	Reactive groups: 0

Topological Properties
Globularity: 0.062039	Sterimol/B1: 2.66224	Sterimol/B2: 3.24661	Sterimol/B3: 3.3079
Sterimol/B4: 6.40299	Sterimol/L: 15.2231

Surface and Volume Properties
Accessible surface: 499.729	Positive charged surface: 306.057	Negative charged surface: 188.542	Volume: 269.375
Hydrophobic surface: 346.581	Hydrophilic surface: 153.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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.