MMsINC Database Search


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MMsINC code: MMs00379821

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2cc(C)c(cc2cc1CC)C

InChI:

InChI=1/C23H26N2O3S/c1-6-16-11-17-9-14(2)15(3)10-19(17)25-23(16)29-13-22(26)24-20-12-18(27-4)7-8-21(20)28-5/h7-12H,6,13H2,1-5H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.291 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -7.0268	SlogP: 5.16201	Reactive groups: 0

Topological Properties
Globularity: 0.0291034	Sterimol/B1: 2.15552	Sterimol/B2: 2.52933	Sterimol/B3: 4.6376
Sterimol/B4: 10.2093	Sterimol/L: 19.9743

Surface and Volume Properties
Accessible surface: 721.328	Positive charged surface: 504.946	Negative charged surface: 210.985	Volume: 402.25
Hydrophobic surface: 606.084	Hydrophilic surface: 115.244

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.