MMsINC Database Search


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MMsINC code: MMs01850428

Type: Neutral
Formula: C₂₃H₁₈N₆O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2ccncc2)c1N)cccc3)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.015 kcal/mol

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

Topological Properties
Globularity: 0.105887	Sterimol/B1: 2.5283	Sterimol/B2: 3.0227	Sterimol/B3: 6.5569
Sterimol/B4: 10.4855	Sterimol/L: 18.1939

Surface and Volume Properties
Accessible surface: 709.414	Positive charged surface: 414.391	Negative charged surface: 295.023	Volume: 398.875
Hydrophobic surface: 555.206	Hydrophilic surface: 154.208

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.