MMsINC Database Search


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MMsINC code: MMs02698579

Type: Neutral
Formula: C₁₄H₁₂N₄OS₂

SMILES:

s1c(nnc1SCC(=O)Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C14H12N4OS2/c1-9-17-18-14(21-9)20-8-12(19)16-11-6-2-4-10-5-3-7-15-13(10)11/h2-7H,8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9023 kcal/mol

Physical Properties
Molecular Weight: 316.409 g/mol	logS: -4.92175	SlogP: 3.12552	Reactive groups: 0

Topological Properties
Globularity: 0.00712367	Sterimol/B1: 2.45833	Sterimol/B2: 2.9351	Sterimol/B3: 4.51427
Sterimol/B4: 5.48515	Sterimol/L: 18.2637

Surface and Volume Properties
Accessible surface: 553.889	Positive charged surface: 294.089	Negative charged surface: 253.823	Volume: 278.75
Hydrophobic surface: 416.323	Hydrophilic surface: 137.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.