MMsINC Database Search


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MMsINC code: MMs01861163

Type: Neutral
Formula: C₂₃H₁₈N₆O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(\N=C\c2cccnc2)c1N)cccc3)c1ccc(OC)cc1

InChI:

InChI=1/C23H18N6O3S/c1-32-16-8-10-17(11-9-16)33(30,31)21-20-23(28-19-7-3-2-6-18(19)27-20)29(22(21)24)26-14-15-5-4-12-25-13-15/h2-14H,24H2,1H3/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.689 kcal/mol

Physical Properties
Molecular Weight: 458.502 g/mol	logS: -5.34248	SlogP: 3.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0958062	Sterimol/B1: 2.18291	Sterimol/B2: 4.00458	Sterimol/B3: 6.74368
Sterimol/B4: 9.62568	Sterimol/L: 18.8882

Surface and Volume Properties
Accessible surface: 723.421	Positive charged surface: 444.333	Negative charged surface: 279.088	Volume: 403.75
Hydrophobic surface: 562.282	Hydrophilic surface: 161.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules: no related molecules available.