MMsINC Database Search


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MMsINC code: MMs01025740

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

s1cccc1CNC(=O)CN1c2ncccc2-n2c(ccc2)C1=O

InChI:

InChI=1/C17H14N4O2S/c22-15(19-10-12-4-3-9-24-12)11-21-16-13(5-1-7-18-16)20-8-2-6-14(20)17(21)23/h1-9H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8647 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -2.71765	SlogP: 2.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0343111	Sterimol/B1: 2.43587	Sterimol/B2: 3.09241	Sterimol/B3: 3.39566
Sterimol/B4: 8.34421	Sterimol/L: 17.2744

Surface and Volume Properties
Accessible surface: 575.199	Positive charged surface: 306.718	Negative charged surface: 268.481	Volume: 302.875
Hydrophobic surface: 455.966	Hydrophilic surface: 119.233

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.