MMsINC Database Search


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MMsINC code: MMs01585267

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N\N=C(\C)/c1ncccc1)c1ccccc1

InChI:

InChI=1/C13H13N3O2S/c1-11(13-9-5-6-10-14-13)15-16-19(17,18)12-7-3-2-4-8-12/h2-10,16H,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9995 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.71358	SlogP: 1.7841	Reactive groups: 0

Topological Properties
Globularity: 0.102761	Sterimol/B1: 2.23043	Sterimol/B2: 3.07592	Sterimol/B3: 5.03197
Sterimol/B4: 7.18657	Sterimol/L: 13.4191

Surface and Volume Properties
Accessible surface: 493.551	Positive charged surface: 270.329	Negative charged surface: 223.222	Volume: 249.875
Hydrophobic surface: 392.699	Hydrophilic surface: 100.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.