MMsINC Database Search


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MMsINC code: MMs02100226

Type: Neutral
Formula: C₂₄H₂₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1c2ncn(c2cc(C)c1C)Cc1ccccc1C)c1ccc(OC)cc1

InChI:

InChI=1/C24H25N3O3S/c1-16-7-5-6-8-19(16)14-27-15-25-24-22(27)13-17(2)18(3)23(24)26-31(28,29)21-11-9-20(30-4)10-12-21/h5-13,15,26H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.011 kcal/mol

Physical Properties
Molecular Weight: 435.548 g/mol	logS: -6.28702	SlogP: 5.08566	Reactive groups: 0

Topological Properties
Globularity: 0.160253	Sterimol/B1: 2.14784	Sterimol/B2: 4.98135	Sterimol/B3: 5.19237
Sterimol/B4: 8.95244	Sterimol/L: 17.3855

Surface and Volume Properties
Accessible surface: 670.29	Positive charged surface: 408.661	Negative charged surface: 261.629	Volume: 409
Hydrophobic surface: 571.64	Hydrophilic surface: 98.65

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.