MMsINC Database Search


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MMsINC code: MMs02249994

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S₂

SMILES:

s1cccc1C(NNS(=O)(=O)c1ccc(N)cc1)=C

InChI:

InChI=1/C12H13N3O2S2/c1-9(12-3-2-8-18-12)14-15-19(16,17)11-6-4-10(13)5-7-11/h2-8,14-15H,1,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5987 kcal/mol

Physical Properties
Molecular Weight: 295.387 g/mol	logS: -3.06002	SlogP: 1.7841	Reactive groups: 1

Topological Properties
Globularity: 0.0480534	Sterimol/B1: 2.84157	Sterimol/B2: 3.20527	Sterimol/B3: 3.91331
Sterimol/B4: 7.30125	Sterimol/L: 14.4983

Surface and Volume Properties
Accessible surface: 500.646	Positive charged surface: 234.593	Negative charged surface: 266.053	Volume: 256.625
Hydrophobic surface: 320.803	Hydrophilic surface: 179.843

Pharmacophoric Properties
Hydrogen bond donors: 3	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.