MMsINC Database Search


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MMsINC code: MMs01766909

Type: Neutral
Formula: C₂₄H₂₅N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1cc(OC)c(OC)cc1)/C#N)-c1ccc(cc1)CC(C)C

InChI:

InChI=1/C24H25N3O2S/c1-16(2)11-17-5-7-18(8-6-17)21-15-30-24(27-21)19(13-25)14-26-20-9-10-22(28-3)23(12-20)29-4/h5-10,12,14-16,26H,11H2,1-4H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.047 kcal/mol

Physical Properties
Molecular Weight: 419.549 g/mol	logS: -6.82574	SlogP: 6.00235	Reactive groups: 0

Topological Properties
Globularity: 0.0112658	Sterimol/B1: 3.19939	Sterimol/B2: 3.38102	Sterimol/B3: 4.84656
Sterimol/B4: 4.97001	Sterimol/L: 23.1998

Surface and Volume Properties
Accessible surface: 741.749	Positive charged surface: 464.7	Negative charged surface: 277.049	Volume: 414
Hydrophobic surface: 597.685	Hydrophilic surface: 144.064

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.