MMsINC Database Search


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MMsINC code: MMs02009773

Type: Neutral
Formula: C₁₅H₁₁N₃OS₂

SMILES:

s1cccc1\C=C\C(=O)Nc1scc(n1)-c1ncccc1

InChI:

InChI=1/C15H11N3OS2/c19-14(7-6-11-4-3-9-20-11)18-15-17-13(10-21-15)12-5-1-2-8-16-12/h1-10H,(H,17,18,19)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6473 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -4.24457	SlogP: 3.9185	Reactive groups: 0

Topological Properties
Globularity: 9.24547e-08	Sterimol/B1: 2.18306	Sterimol/B2: 2.19245	Sterimol/B3: 2.54963
Sterimol/B4: 6.17066	Sterimol/L: 19.4625

Surface and Volume Properties
Accessible surface: 547.019	Positive charged surface: 268.5	Negative charged surface: 278.519	Volume: 279.125
Hydrophobic surface: 465.273	Hydrophilic surface: 81.746

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.