MMsINC Database Search


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MMsINC code: MMs01405504

Type: Neutral
Formula: C₁₇H₁₂N₄O₂S

SMILES:

S(Cc1ccccc1C(O)=O)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H12N4O2S/c22-16(23)11-6-2-1-5-10(11)9-24-17-19-15-14(20-21-17)12-7-3-4-8-13(12)18-15/h1-8H,9H2,(H,22,23)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.561 kcal/mol

Physical Properties
Molecular Weight: 336.375 g/mol	logS: -6.51088	SlogP: 3.763	Reactive groups: 0

Topological Properties
Globularity: 0.0513537	Sterimol/B1: 2.43108	Sterimol/B2: 3.77329	Sterimol/B3: 4.18969
Sterimol/B4: 6.98143	Sterimol/L: 18.5497

Surface and Volume Properties
Accessible surface: 562.76	Positive charged surface: 298.918	Negative charged surface: 257.611	Volume: 294.875
Hydrophobic surface: 363.379	Hydrophilic surface: 199.381

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01405505
ENAMINE-ZINC03378649