MMsINC Database Search


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MMsINC code: MMs01285933

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S

SMILES:

S=C(Nc1ccccc1)c1cnn(c1C)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14N4O2S/c1-12-16(17(24)19-13-5-3-2-4-6-13)11-18-20(12)14-7-9-15(10-8-14)21(22)23/h2-11H,1H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.303 kcal/mol

Physical Properties
Molecular Weight: 338.391 g/mol	logS: -5.84736	SlogP: 3.87652	Reactive groups: 0

Topological Properties
Globularity: 0.0312164	Sterimol/B1: 2.3629	Sterimol/B2: 2.91827	Sterimol/B3: 3.22803
Sterimol/B4: 5.90567	Sterimol/L: 19.0283

Surface and Volume Properties
Accessible surface: 556.924	Positive charged surface: 260.32	Negative charged surface: 296.604	Volume: 303
Hydrophobic surface: 401.352	Hydrophilic surface: 155.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.