MMsINC Database Search


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MMsINC code: MMs01997896

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(=O)(=O)(\N=C(/n1nnc2c1cccc2)\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H16N4O2S/c1-15-11-13-17(14-12-15)27(25,26)22-20(16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)21-23-24/h2-14H,1H3/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.606 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.82152	SlogP: 3.42352	Reactive groups: 0

Topological Properties
Globularity: 0.10303	Sterimol/B1: 3.76072	Sterimol/B2: 4.56697	Sterimol/B3: 6.06918
Sterimol/B4: 6.7491	Sterimol/L: 15.2317

Surface and Volume Properties
Accessible surface: 620.016	Positive charged surface: 304.621	Negative charged surface: 315.394	Volume: 343.375
Hydrophobic surface: 535.444	Hydrophilic surface: 84.572

Pharmacophoric Properties
Hydrogen bond donors: 0	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.