MMsINC Database Search


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MMsINC code: MMs02316899

Type: Neutral
Formula: C₁₂H₁₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1nccnc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H12N4O3S/c1-9(17)15-10-2-4-11(5-3-10)20(18,19)16-12-8-13-6-7-14-12/h2-8H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2292 kcal/mol

Physical Properties
Molecular Weight: 292.319 g/mol	logS: -1.05115	SlogP: 1.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0756601	Sterimol/B1: 3.08012	Sterimol/B2: 4.01632	Sterimol/B3: 4.40834
Sterimol/B4: 5.99571	Sterimol/L: 14.3754

Surface and Volume Properties
Accessible surface: 487.94	Positive charged surface: 308.864	Negative charged surface: 179.077	Volume: 247.875
Hydrophobic surface: 326.907	Hydrophilic surface: 161.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.