MMsINC Database Search


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MMsINC code: MMs00831558

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(-n2cccc2)cc1

InChI:

InChI=1/C15H14N4O2S/c1-12-8-9-16-15(17-12)18-22(20,21)14-6-4-13(5-7-14)19-10-2-3-11-19/h2-11H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.87062 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -3.0258	SlogP: 2.37652	Reactive groups: 0

Topological Properties
Globularity: 0.125674	Sterimol/B1: 2.48597	Sterimol/B2: 2.55522	Sterimol/B3: 5.60522
Sterimol/B4: 7.70414	Sterimol/L: 15.3646

Surface and Volume Properties
Accessible surface: 532.002	Positive charged surface: 277.928	Negative charged surface: 254.073	Volume: 281.125
Hydrophobic surface: 387.655	Hydrophilic surface: 144.347

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.