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MMsINC code: MMs01995198

Type: Neutral
Formula: C₂₆H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C26H30N2O3S/c1-20-21(2)25(15-14-24(20)31-3)32(29,30)28-18-16-27(17-19-28)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,26H,16-19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.963 kcal/mol

Physical Properties
Molecular Weight: 450.603 g/mol	logS: -5.25229	SlogP: 4.50344	Reactive groups: 0

Topological Properties
Globularity: 0.218967	Sterimol/B1: 2.91663	Sterimol/B2: 3.7012	Sterimol/B3: 7.05196
Sterimol/B4: 8.00158	Sterimol/L: 15.4103

Surface and Volume Properties
Accessible surface: 704.419	Positive charged surface: 449.56	Negative charged surface: 254.86	Volume: 435.875
Hydrophobic surface: 645.411	Hydrophilic surface: 59.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs01995199
IFLAB-ZINC02696988