MMsINC Database Search


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MMsINC code: MMs01339944

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1[n+]([O-])cccc1)cccc2

InChI:

InChI=1/C14H11N3O2S2/c18-12(9-20-13-7-3-4-8-17(13)19)16-14-15-10-5-1-2-6-11(10)21-14/h1-8H,9H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2782 kcal/mol

Physical Properties
Molecular Weight: 317.393 g/mol	logS: -5.07597	SlogP: 2.6605	Reactive groups: 0

Topological Properties
Globularity: 0.00340413	Sterimol/B1: 2.36448	Sterimol/B2: 2.44454	Sterimol/B3: 3.26467
Sterimol/B4: 5.1767	Sterimol/L: 18.5416

Surface and Volume Properties
Accessible surface: 533.557	Positive charged surface: 258.807	Negative charged surface: 274.751	Volume: 271.375
Hydrophobic surface: 381.345	Hydrophilic surface: 152.212

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.