MMsINC Database Search


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MMsINC code: MMs03233419

Type: Neutral
Formula: C₂₆H₂₈N₂OS

SMILES:

S(C(n1c2c(nc1C(C)(C)C)cccc2)C(O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C26H28N2OS/c1-18-14-16-19(17-15-18)23(29)24(30-20-10-6-5-7-11-20)28-22-13-9-8-12-21(22)27-25(28)26(2,3)4/h5-17,23-24,29H,1-4H3/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.434 kcal/mol

Physical Properties
Molecular Weight: 416.589 g/mol	logS: -7.03194	SlogP: 6.85772	Reactive groups: 0

Topological Properties
Globularity: 0.392809	Sterimol/B1: 5.51234	Sterimol/B2: 5.5709	Sterimol/B3: 5.7372
Sterimol/B4: 6.0826	Sterimol/L: 15.2285

Surface and Volume Properties
Accessible surface: 654.851	Positive charged surface: 372.277	Negative charged surface: 282.574	Volume: 417.25
Hydrophobic surface: 577.294	Hydrophilic surface: 77.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.