MMsINC Database Search


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MMsINC code: MMs01375067

Type: Neutral
Formula: C₂₅H₂₂N₄O₃S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(-c2ccccc2OC)c1N)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H22N4O3S/c1-15-12-13-17(14-16(15)2)33(30,31)23-22-25(28-19-9-5-4-8-18(19)27-22)29(24(23)26)20-10-6-7-11-21(20)32-3/h4-14H,26H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.741 kcal/mol

Physical Properties
Molecular Weight: 458.542 g/mol	logS: -7.36518	SlogP: 4.61414	Reactive groups: 0

Topological Properties
Globularity: 0.202873	Sterimol/B1: 3.20652	Sterimol/B2: 3.50294	Sterimol/B3: 6.69997
Sterimol/B4: 9.98852	Sterimol/L: 15.8561

Surface and Volume Properties
Accessible surface: 726.144	Positive charged surface: 427.483	Negative charged surface: 298.661	Volume: 417.5
Hydrophobic surface: 605.828	Hydrophilic surface: 120.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.