MMsINC Database Search


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MMsINC code: MMs00736339

Type: Neutral
Formula: C₁₄H₁₀N₄O₃S₂

SMILES:

s1c2c(nc1NC(=O)CSc1ncc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C14H10N4O3S2/c19-12(8-22-13-6-5-9(7-15-13)18(20)21)17-14-16-10-3-1-2-4-11(10)23-14/h1-7H,8H2,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.447 kcal/mol

Physical Properties
Molecular Weight: 346.391 g/mol	logS: -5.53291	SlogP: 3.3303	Reactive groups: 0

Topological Properties
Globularity: 0.00169719	Sterimol/B1: 2.37437	Sterimol/B2: 2.37473	Sterimol/B3: 3.2501
Sterimol/B4: 4.86289	Sterimol/L: 20.1711

Surface and Volume Properties
Accessible surface: 566.291	Positive charged surface: 277.335	Negative charged surface: 288.957	Volume: 285.75
Hydrophobic surface: 355.568	Hydrophilic surface: 210.723

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.