MMsINC Database Search


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MMsINC code: MMs02146494

Type: Neutral
Formula: C₁₄H₉N₃O₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1485 kcal/mol

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

Topological Properties
Globularity: 0.000433067	Sterimol/B1: 2.097	Sterimol/B2: 2.36945	Sterimol/B3: 3.67299
Sterimol/B4: 6.32866	Sterimol/L: 14.8476

Surface and Volume Properties
Accessible surface: 482.015	Positive charged surface: 228.267	Negative charged surface: 253.749	Volume: 248.875
Hydrophobic surface: 371.528	Hydrophilic surface: 110.487

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.