MMsINC Database Search


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MMsINC code: MMs02748094

Type: Neutral
Formula: C₂₅H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cccnc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21N3O3S/c29-25(27-22-8-7-17-26-18-22)21-15-13-20(14-16-21)19-28(23-9-3-1-4-10-23)32(30,31)24-11-5-2-6-12-24/h1-18H,19H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.244 kcal/mol

Physical Properties
Molecular Weight: 443.527 g/mol	logS: -5.60205	SlogP: 4.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0411911	Sterimol/B1: 2.56493	Sterimol/B2: 3.56822	Sterimol/B3: 4.00542
Sterimol/B4: 9.36604	Sterimol/L: 21.1531

Surface and Volume Properties
Accessible surface: 708.139	Positive charged surface: 408.352	Negative charged surface: 299.787	Volume: 412.25
Hydrophobic surface: 611.185	Hydrophilic surface: 96.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.