MMsINC Database Search


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MMsINC code: MMs02146502

Type: Neutral
Formula: C₁₄H₉N₃O₂S

SMILES:

s1cc(nc1-c1cccnc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9N3O2S/c18-17(19)12-5-3-10(4-6-12)13-9-20-14(16-13)11-2-1-7-15-8-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3028 kcal/mol

Physical Properties
Molecular Weight: 283.311 g/mol	logS: -4.86744	SlogP: 3.7803	Reactive groups: 0

Topological Properties
Globularity: 3.4732e-07	Sterimol/B1: 2.17939	Sterimol/B2: 2.19061	Sterimol/B3: 4.12707
Sterimol/B4: 4.63511	Sterimol/L: 16.4557

Surface and Volume Properties
Accessible surface: 482.639	Positive charged surface: 226.741	Negative charged surface: 255.898	Volume: 248
Hydrophobic surface: 374.217	Hydrophilic surface: 108.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.