MMsINC Database Search


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MMsINC code: MMs02640354

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C12H13N3O3S2/c1-9-4-2-5-10(14-9)15-11(16)8-13-20(17,18)12-6-3-7-19-12/h2-7,13H,8H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0291 kcal/mol

Physical Properties
Molecular Weight: 311.386 g/mol	logS: -2.55081	SlogP: 1.36852	Reactive groups: 0

Topological Properties
Globularity: 0.0568365	Sterimol/B1: 2.50182	Sterimol/B2: 3.19884	Sterimol/B3: 5.00838
Sterimol/B4: 6.39186	Sterimol/L: 15.5507

Surface and Volume Properties
Accessible surface: 532.315	Positive charged surface: 273.684	Negative charged surface: 258.63	Volume: 263.25
Hydrophobic surface: 384.03	Hydrophilic surface: 148.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.