MMsINC Database Search


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MMsINC code: MMs01857786

Type: Neutral
Formula: C₂₃H₁₈N₆O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3)c1cc(ccc1)C

InChI:

InChI=1/C23H18N6O2S/c1-15-5-4-6-17(13-15)32(30,31)21-20-23(28-19-8-3-2-7-18(19)27-20)29(22(21)24)26-14-16-9-11-25-12-10-16/h2-14H,24H2,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.822 kcal/mol

Physical Properties
Molecular Weight: 442.503 g/mol	logS: -5.76602	SlogP: 3.58512	Reactive groups: 0

Topological Properties
Globularity: 0.091462	Sterimol/B1: 3.18093	Sterimol/B2: 5.50157	Sterimol/B3: 5.70905
Sterimol/B4: 8.54619	Sterimol/L: 18.1958

Surface and Volume Properties
Accessible surface: 707.776	Positive charged surface: 412.644	Negative charged surface: 295.132	Volume: 398.75
Hydrophobic surface: 556.285	Hydrophilic surface: 151.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.