MMsINC Database Search


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MMsINC code: MMs02099288

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(=O)(=O)(C=1C=Nc2n(nc(c2)C)C=1N)c1ccc(cc1)C

InChI:

InChI=1/C14H14N4O2S/c1-9-3-5-11(6-4-9)21(19,20)12-8-16-13-7-10(2)17-18(13)14(12)15/h3-8H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2166 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -3.43845	SlogP: 1.77454	Reactive groups: 0

Topological Properties
Globularity: 0.134033	Sterimol/B1: 2.52861	Sterimol/B2: 2.9567	Sterimol/B3: 5.22457
Sterimol/B4: 6.63122	Sterimol/L: 15.8961

Surface and Volume Properties
Accessible surface: 508.156	Positive charged surface: 279.149	Negative charged surface: 229.007	Volume: 266.5
Hydrophobic surface: 366.978	Hydrophilic surface: 141.178

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.