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MMsINC code: MMs01850349

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nnc(n1CC=C)-c1ncccc1

InChI:

InChI=1/C18H16N4O2S/c1-2-11-22-16(15-5-3-4-10-19-15)20-21-18(22)25-12-13-6-8-14(9-7-13)17(23)24/h2-10H,1,11-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4107 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -5.13038	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0402526	Sterimol/B1: 2.19464	Sterimol/B2: 3.33618	Sterimol/B3: 3.78562
Sterimol/B4: 7.59171	Sterimol/L: 19.9517

Surface and Volume Properties
Accessible surface: 611.945	Positive charged surface: 354.396	Negative charged surface: 257.549	Volume: 328.375
Hydrophobic surface: 392.945	Hydrophilic surface: 219

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01850350
IBS-ZINC02396122